Effects of MeJA on Arabidopsis metabolome under endogenous JA deficiency ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
"Jingjing Cao, Mengya Li, Jian Chen, Pei Liu, Zhen Li",,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
,,,,,,,,,,,,raw abundance,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
Number,MZ,RT,name,formula,mass(Theor),m/z(Theor),mass error (ppm),isotope similarity,method used for metabolite identification,pathway,classification,col,col,col,col,col,col,col,col,col,col,opr3,opr3,opr3,opr3,opr3,opr3,opr3,opr3,opr3,opr3,opr3_JA_1h,opr3_JA_1h,opr3_JA_1h,opr3_JA_1h,opr3_JA_1h,opr3_JA_1h,opr3_JA_1h,opr3_JA_1h,opr3_JA_1h,opr3_JA_1h,opr3_JA_4h,opr3_JA_4h,opr3_JA_4h,opr3_JA_4h,opr3_JA_4h,opr3_JA_4h,opr3_JA_4h,opr3_JA_4h,opr3_JA_4h,opr3_JA_4h,opr3_JA_8h,opr3_JA_8h,opr3_JA_8h,opr3_JA_8h,opr3_JA_8h,opr3_JA_8h,opr3_JA_8h,opr3_JA_8h,opr3_JA_8h,opr3_JA_8h,MS/MS fragment,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
1,105.0371,4.48,Tetrahydrothiophene 1-oxide,C4H8OS,104.029,105.0369,2.26,91.88,High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (Chemspider),,,164528647,166439903,174734084,171956734,179786108,181627321,189006474,181507312,185787252,186859520,1077720172,1165736296,1216875986,1096466334,1179004535,1098176776,1093088154,1244717666,1113137702,1331757269,894844488,1098555039,961797293,1242761248,1267450227,1147209685,1145057440,956929063,1252917364,1168261659,363725450,350356810,455844213,268534531,372792198,445279810,299239246,449668486,338730063,318332241,367564485,464743497,590899948,723773254,827924218,391658027,555563003,298523408,794963786,592478537,105.03733,77.00634,62.99078,,,,,,,,,,,,,,,,,,,,,,,,,,,
2,114.0375,5.47,4-Isothiocyanato-1-butene,C5H7NS,113.0294,114.0372,2.66,90.18,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",glucosinolates metabolism,Aliphatic Acyclic Compounds,2852601195,2842980649,2904689452,2831729824,3003221808,2964647593,3044256059,3026936746,3119422456,3084755102,888479737,991461133,985693980,984691120,1037206145,998999194,1005008396,1015115222,1138150430,1074679518,886614471,1103032386,1068791932,1106260461,1257820421,1293669718,1238493528,1138728035,1335944189,1194033991,650527852,657773104,729576424,519218770,574727335,781986547,583601951,762618290,588295181,538499081,898038131,832441937,781755510,1132945515,1138012658,676720810,910420025,681250791,1235419989,1028747203,114.03751,71.99101,55.05515,,,,,,,,,,,,,,,,,,,,,,,,,,,
3,116.071,0.9,Proline,C5H9NO2,115.0628,116.0706,3.4,,High resolution MS/MS spectra (METLIN),amino Acids and Derivatives,Amino Acids,364046846,377481004,396189305,377730303,382653819,388357138,403178759,389693037,398568187,391320122,584022621,559856317,559506210,500192177,539044852,503785757,529034921,510075009,523316383,516788697,495171102,626097506,541534245,625919346,677042957,747446571,606912835,614251286,603315455,573483801,781007962,720927152,716127582,691958453,800907125,677093599,785091806,709193004,601131857,636098617,236724458,265047225,197886424,258267985,279774278,227781641,234470556,271006245,248104016,240218831,70.06596,116.07099,68.05013,,,,,,,,,,,,,,,,,,,,,,,,,,,
4,126.0916,0.93,"6-Acetyl-1,2,3,4-tetrahydropyridine",C7H11NO,125.0835,126.0913,2.06,96.79,"QI theoretical fragmentation (HMDB, Chemspider)",,Aliphatic Heteropolycyclic Compounds,55558687,56847777,57017577,56858404,55220219,54410272,48173626,45370117,44348123,51699664,125106529,116182573,138227382,120365720,138991238,145993239,111941461,144019113,123405587,144612383,96688752,104474130,99775518,100243983,77620240,103829428,98221978,112754816,90437924,89169067,125169227,112772383,118969952,95949233,134741784,122396472,114067160,110818604,77375607,79250987,54690051,67976033,74410293,59097899,68693420,60488368,61226205,57077787,58864601,60997060,84.08149,126.09151,,,,,,,,,,,,,,,,,,,,,,,,,,,,
5,127.1119,5.4,"(2E,4E)-2,4-Octadien-1-ol",C8H14O,126.1039,127.1117,1.25,,Insilico predicted spectra (METLIN),,Lipids,8924538,8737247,10230329,8818665,9791253,10114781,9661332,9249637,9851358,9686314,17989132,11795260,11945431,10384715,10637573,12324564,11782794,10512551,13100491,15854223,4326338,6200071,5066558,5612569,5929069,6597815,5663070,5102635,5992042,7006620,11404793,9704164,11687440,9458454,8796971,9186594,10810825,9710713,10183265,10449391,10213072,10696125,9731369,10896279,10354820,10852862,10545885,12507662,11289342,12752308,109.10143,67.05494,69.07057,127.03896,81.07047,109.02866,57.0707,81.03408,128.07057,71.04976,127.11168,85.06529,82.0657,99.04452,127.04995,69.03422,83.08607,55.05506,84.96027,110.1048,,,,,,,,,,
6,123.0406,0.79,unknown,,,,,,,,,322352657,284686073,312686938,310219316,328642437,322425441,326325207,316274641,316986693,324857590,787615675,755736041,700816150,657458147,676992536,679612363,738131460,665508442,648842494,664024257,535539804,574896955,553848489,572709561,613613861,573217818,557253709,533578843,549000300,525120574,576402771,586454988,572330058,567039262,536168216,543473741,528605142,517126306,359636394,346650646,378432967,353294455,363989039,385854282,366297921,359855455,387369678,362651077,345974844,371189216,100.02487,118.03522,82.01449,123.05547,88.02379,79.01857,56.96572,58.99858,95.04984,67.51072,,,,,,,,,,,,,,,,,,,,
7,128.053,6.51,5-Isothiocyanato-1-pentene,C6H9NS,127.045,128.0528,1.2,91.26,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",glucosinolates metabolism,Aliphatic Acyclic Compounds,75481340,77169767,78204150,75336601,77374476,75283504,82592795,80718457,84507567,80035602,22438002,26096533,25557417,24080709,22889293,23645310,23592954,23744714,26044152,23758738,16113030,20046205,18768374,19187284,21895063,23803004,20693861,20381551,23021060,20626312,12931615,12614836,13886841,10649163,11568293,14136564,11544848,13799350,13870333,11818424,17888521,16273452,15624091,20871364,19990046,13010660,17151871,13195661,21372477,20055012,128.05305,69.07071,71.99107,82.06586,84.0815,,,,,,,,,,,,,,,,,,,,,,,,,
8,133.1012,8.02,"p-Mentha-1,3,5,8-tetraene",C10H12,132.0934,133.1012,0.17,95.32,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,17865075,17927443,18628350,16077156,16383461,16649271,18238145,17393305,17591183,17915549,12544757,11903825,12070915,10798156,12290246,10931876,11379316,11606477,12116505,12688315,22647039,33267147,28920362,32952023,35855649,36259353,33182896,31515795,35311819,33318261,36976318,38655923,44064533,34590089,37725550,39613705,40872950,42218490,36316572,44172664,36415937,37617061,32797699,36381381,35470244,33295870,35298876,40284846,39318407,38435614,105.0703,133.1012,91.0548,79.055,67.0551,,,,,,,,,,,,,,,,,,,,,,,,,
9,147.0764,1.08,L-Glutamine,C5H10N2O3,146.0686,147.0764,0.13,97.51,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",amino Acids and Derivatives,Amino Acids,111869158,111377686,115959115,114934415,115506431,117482791,116231408,111162775,113762929,113473579,301866105,258843933,262066152,233615060,240994234,228772305,224420196,232659330,240845559,231073818,246818883,293890870,251041478,258858182,249266330,276760406,239774886,271613666,226128940,268338112,192209118,190795487,195818074,192654611,182012582,182231435,173329990,184480698,176076107,182272025,191032310,186041363,179577888,222986873,218932169,198128659,181056065,208486209,183483892,187843651,84.04509,130.05,101.07146,147.07639,102.05545,,,,,,,,,,,,,,,,,,,,,,,,,
10,132.048,3.94,unknown,,,,,,,,,36419004,33944722,32432475,31203188,31081963,29998432,30396369,29147466,28548053,28030266,197012554,203840258,227673848,201323087,213216979,201226797,192427682,225027215,209465762,220215179,156048197,177647134,163216550,192509355,197583873,178877696,175368633,152629751,176247623,171865511,82767916,87086615,99470308,77956496,91890698,101868296,88013419,103117117,79514709,80104902,82084946,93797759,108874348,115584413,124952388,89039140,105267350,76567169,128850397,108936466,132.04791,72.93793,86.09714,90.94833,61.01155,113.96406,104.01694,131.97441,100.02213,122.01955,,,,,,,,,,,,,,,,,,,,
11,149.0961,11.06,"5-Hydroxy-p-mentha-6,8-dien-2-one",C10H14O2,166.0988,149.0961,0.06,96.19,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,20091212,21512559,20763241,22837937,22703187,23286515,24850796,23200418,23707841,22003574,24600267,26449902,25709133,22630977,24956671,24239062,24668339,25878492,26153864,26264188,19516594,22748964,19662530,23603449,24538444,25049088,24397231,18747785,21795339,21778717,10105651,11053925,10611042,9150326,10761055,12927857,8568615,10899179,10380603,10889420,8675534,6608553,7099741,7642452,8096436,7275836,9168172,7190923,9226867,7437243,107.04958,79.05497,149.09622,93.07045,121.02868,91.05495,55.05521,107.08598,121.10146,,,,,,,,,,,,,,,,,,,,,
12,147.0475,1.42,unknown,,,,,,,,,14270277.64,14765172.16,16294736.57,14818061.12,15223011.69,15487014.87,16122885.9,14895783.25,15828857.89,15634953.45,71478757.77,68976031.26,72781252.99,59268465.57,67387162.08,63182519.01,63316556.89,66232371.85,63223910.78,68129162.59,33599100.01,43445233.29,46001624.64,45674410.66,52740787.71,45087364.68,44634211.65,40477317.97,46037996.74,41849962.37,65933941.08,65157342.59,78770300.24,57404131.28,63793720.73,62772055.79,57238318.79,60996875.17,64614082.88,72355865.9,57911244.75,70197160.97,73240907.62,63657754.13,70998448,58038643.09,61644592.78,65476689.7,67341134.24,62224346.63,147.04723,101.04249,87.02695,,,,,,,,,,,,,,,,,,,,,,,,,,,
13,151.1118,8.06,1-Methoxy-4-propylbenzene,C10H14O,150.1039,151.1117,0.39,97.93,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Homomonocyclic Compounds,5480743,5497461,6191205,5185507,5324061,5394419,5511949,5411879,5948175,5851218,4470391,3998371,4227789,3642985,4021564,3856099,3739890,3857260,4063222,4105279,26571638,39468577,33898975,39040151,42033891,43331589,39382425,37225628,40961156,38370619,43222226,45748994,53170909,42243625,44455912,47274811,46889808,50528649,39214017,47974584,34324376,36915437,31959065,34827796,33523199,31442943,34824358,36517315,37331810,35640117,151.11174,93.07049,109.06522,133.10126,81.07058,67.05505,105.07037,67.05505,,,,,,,,,,,,,,,,,,,,,,
14,152.0567,4.84,2-Hydroxyadenine,C5H5N5O,151.0489,152.0567,0.09,93.89,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Heteropolycyclic Compounds,8761566,8876501,9336226,8553151,8750441,8705236,8946368,8621794,8687881,8827158,20573756,20881441,20869081,20982424,19900410,20721833,19512132,21024510,22042461,24133677,14341493,18045833,16816174,20609748,22366699,20968754,22625998,17768291,16979114,22421006,10575401,11017277,12994561,9921563,11403705,13736872,9594599,13181432,11026268,11314008,16608044,18289842,19259993,22840117,25893412,17146576,21742783,15972143,27637065,22947225,152.0568,135.0305,110.0351,109.0512,134.0464,,,,,,,,,,,,,,,,,,,,,,,,,
15,157.076,7.9,3-Indoleacetonitrile,C10H8N2,156.0682,157.076,0.16,,Insilico predicted spectra (METLIN),tryptophan metabolism,Aromatic Heteropolycyclic Compounds,2319703.343,2234453.214,2299799.953,1736896.174,1756817.26,1739343.983,2133526.943,2063281.077,2128397.369,2171207.184,6499441.536,5592095.148,5392206.842,4476788.695,5304903.032,4688288.498,5572405.135,5385216.085,5805780.881,5235170.669,2112804.577,3920827.266,3427300.13,2415047.176,2940492.167,3170610.619,2802461.709,3087928.871,2780622.996,2355555.332,14778698.27,15719469.57,14494288.66,14159426.51,15338944.18,11424109.01,18459426.5,12449334.01,13227921.69,19827429.53,29976134.24,27584692.71,23023497.57,17871842.78,15684375.05,26792270.35,23293990.63,36633545.55,17414191.82,20095526.26,130.06517,117.05752,157.07616,,,,,,,,,,,,,,,,,,,,,,,,,,,
16,158.1175,0.92,Tranexamic Acid,C8H15NO2,157.1097,158.1176,0.35,98.2,"QI theoretical fragmentation (HMDB, Chemspider)",,Aliphatic Homomonocyclic Compounds,300123615,308550742,312668301,307992777,302581821,303795947,273636923,254777526,253823310,287153601,758015959,668967310,820516234,678809661,803248145,843896780,674989299,820482088,765038328,843258831,389669028,496169884,437806963,475787203,376639271,513568881,483191192,490256241,459660578,443428647,710644170,631896503,720029791,491125321,644592291,679718747,627186279,552856040,442370201,468594648,295074222,397793220,438371204,328222470,393759101,326995764,330097177,321060564,317727682,346527673,84.08149,100.07623,126.09157,158.1176,70.06608,69.03435,,,,,,,,,,,,,,,,,,,,,,,,
17,160.0758,6.15,Indoleacetaldehyde,C10H9NO,159.0679,160.0757,0.68,97.81,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",tryptophan metabolism,Aromatic Heteropolycyclic Compounds,73374897,73688724,74669712,76474812,77852259,78720938,90485145,87045235,87931352,84516796,139814413,164317699,178306583,181304592,159791909,150923588,145248777,159513721,180501555,158557967,104248338,117845131,97484785,146069798,133004301,123711151,120026565,114748155,125260642,112082748,127595637,129309066,164407297,146029782,134984730,129559281,109624084,109156525,94827763,95088088,115077521,113207539,98236963,112746764,117360888,100245571,110043905,109797386,114239386,115584706,160.07558,130.06519,132.08081,148.07558,145.05209,158.07126,117.05758,,,,,,,,,,,,,,,,,,,,,,,
18,163.0601,0.89,"D-1,5-Anhydrofructose",C6H10O5,162.0523,163.0601,0,,Insilico predicted spectra (METLIN),,Carbohydrates and Carbohydrate Conjugates,51980405,54108387,56576139,55033126,57269952,59361987,64089500,60018158,62762512,60165049,407159941,305012743,303224772,262987513,267320794,252102513,258215735,260591332,270268716,267074272,145350180,204263573,173979549,174940415,187560266,184029703,180601948,163153254,199288076,181079241,124939771,125066997,127093602,116542929,127511983,126092815,128246734,127313607,83426341,91237854,92727419,94925717,90537135,93256865,93985538,79094051,84351517,89041537,94348207,92977160,117.05478,99.04445,163.03874,83.01334,83.04971,69.03419,85.02898,71.04983,73.02905,127.03898,145.04922,,,,,,,,,,,,,,,,,,,
19,164.0197,4.48,3-Methylsulfinylpropyl isothiocyanate,C5H9NOS2,163.012,164.0198,0.8,85.81,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",glucosinolates metabolism,Aliphatic Acyclic Compounds,1035763429,1025333007,1083807634,1054848690,1105527517,1109352770,1155024854,1112068163,1124658063,1118507018,12754565122,12647959174,13194405839,11684224402,12337404747,11242394841,11099668938,12244337965,10973990517,12964638121,7934187924,9552465830,8403421627,10652048247,10705942949,9442478678,9418256269,7808825000,10163043873,9358361713,2893569492,2789890910,3612446335,2075346832,2858743532,3385816606,2246175817,3389953934,2518388320,2274830773,2608372130,3281627694,4170700536,4918871167,5530879119,2625079457,3656766255,1933539596,5163469259,3807392737,105.03735,77.00637,62.99081,71.991,164.0199,,,,,,,,,,,,,,,,,,,,,,,,,
20,169.1222,11.06,"(1beta,2beta,5beta)-p-Menth-3-ene-1,2,5-triol",C10H18O3,186.125,169.1223,0.63,96.04,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,27781565,29005930,27779150,31109699,31362449,31913118,32944534,31671552,33212554,30722986,28635171,29912375,30468206,27063055,29390359,28688145,29983628,31504123,30919888,31577421,23423080,27237517,25356377,28461441,29805595,29724729,30690484,23278495,27342086,27314722,11296640,13352066,11942864,10691139,12209828,15255788,9481082,13055246,12290119,12827839,10346812,7366135,8700773,8885556,9069934,7808619,10729526,7553652,11211967,8822248,169.1223,81.0699,67.0551,91.055,105.0705,55.0552,133.1013,,,,,,,,,,,,,,,,,,,,,,,
21,169.1223,5.51,(E)-10-Hydroxy-8-decenoic acid,C10H18O3,186.125,169.1223,0.04,95.44,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Organic Acids and Derivatives,44849868,44518940,47182401,43811821,47729206,46056068,45553920,45141356,45699991,45729403,33351269,33790705,34598863,31132876,34464624,31361848,35435961,32138964,38399595,34980665,18115527,27563414,23243820,28656897,29303530,29421293,28406874,23184130,30628751,27959882,62585913,59112140,61811506,51740380,50557192,53315659,65050083,51835433,56656394,58708840,58489216,62726819,52278865,58688929,55434725,59901183,57936426,68607071,59738937,69222867,127.11193,111.08086,109.10162,169.12219,67.05504,69.07066,83.08613,81.07053,151.11192,71.0498,,,,,,,,,,,,,,,,,,,,
22,168.0656,0.92,unknown,,,,,,,,,19113336,19016451,20613403,20446746,20688624,20210225,20962402,19251982,19761047,20578951,50180461,51925611,55942977,45288783,50410559,44900453,48046000,47771509,48627277,49381262,31875389,41127881,36779305,37590190,39006865,38859027,36428218,36165241,38512357,35565403,34637131,33983770,35288694,29286996,30635007,30577262,29635087,29057380,26539215,27511364,27236467,26862581,24939133,28359062,26914139,25643544,25123792,28245634,27098389,27432747,150.05479,168.06537,169.03543,105.03718,122.06014,151.05807,126.02982,94.06562,141.04051,167.07394,168.10168,168.0517,167.1176,170.01947,87.02686,126.05495,100.07607,106.06546,127.03907,109.02861,,,,,,,,,,
23,171.1015,11.06,"2,4-Dimethylpimelic acid",C9H16O4,188.1043,171.1016,0.41,96.15,"QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,31990963,34281732,33647472,35649413,35978173,36842074,39486771,38534245,38693817,36257480,29983930,31065577,32397529,28251182,31274688,31558347,33941363,33243596,33238517,34456953,25725899,30806510,28094760,31990113,33574709,33924892,33360425,26846060,31807604,30195393,13948977,15091087,14294947,12754722,14225287,17997450,11330324,14828110,16653057,15978008,13087034,8629647,11030467,10938975,11564918,9959752,12187419,10110911,12907416,10721339,125.09641,107.08596,81.07063,79.05495,67.05511,69.03434,55.01881,83.04986,93.07027,,,,,,,,,,,,,,,,,,,,,
24,176.0707,6.77,5-Hydroxyindoleacetaldehyde,C10H9NO2,175.0628,176.0706,0.54,89.02,"QI theoretical fragmentation (HMDB, Chemspider)",tryptophan metabolism,Aromatic Heteropolycyclic Compounds,47965653,48529785,46426612,49040069,50412083,50019250,50313336,49426010,47730989,48581460,109090285,99644869,97546395,97184386,108805288,100224863,108309868,98040648,126429443,131285507,58795789,62516329,53375324,59698320,73270935,84717084,71796393,66979683,78046495,69538762,90465772,90651937,84314089,80357336,97161790,87282811,95507464,84012431,89682970,86355465,90856205,95109477,95806980,78707540,82958441,101978776,98234384,103137503,98433094,102613992,176.07062,161.04699,148.0756,133.05225,146.06005,,,,,,,,,,,,,,,,,,,,,,,,,
25,179.143,11.33,"2,5-Diisopropylphenol",C12H18O,178.1352,179.143,0.23,97.28,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,20291986,21214541,19695373,20844760,21326500,19428653,20191843,19850170,20154171,20458368,3407180,3329058,3135866,2772607,2973734,2915021,2940553,2961718,3188650,3058892,3052950,4122083,3791102,4830102,4962978,4763300,5077882,3915196,5631690,4748341,16374082,16234784,14470988,16178053,13050178,14090860,16361480,14205034,16887870,18038269,19398501,24306433,17484326,21972984,23293631,20572272,20996544,26887812,24449719,29019968,179.14289,95.08598,81.07048,67.05494,79.05487,119.08567,91.05473,93.07037,97.06522,133.10118,,,,,,,,,,,,,,,,,,,,
26,183.1375,6.11,6-(3-Hexenyl)tetrahydro-2H-pyran-2-one,C11H18O2,182.1301,183.138,2.49,,Insilico predicted spectra (METLIN),,Aliphatic Heteromonocyclic Compounds,310300.1381,2690473.48,3460204.538,1460351.229,1580969.006,820833.8685,3486584.833,2541397.574,30146.312,2211471.445,780607.5003,688633.7937,1635416.49,378517.1375,1027190.153,1321405.732,1013001.624,1827538.805,2001390.471,935247.2865,1692202.623,1480141.385,1276999.608,827422.5054,1510449.915,2060236.659,2242134.392,2767295.191,1841552.168,1164243.411,5221962.34,4269210.815,5949008.154,2236901.124,4399506.767,1370097.519,3685173.236,3179055.34,1662340.855,4474274.057,1337342.284,2680381.711,3215329.25,1958195.896,1146852.667,1881622.257,860169.679,658800.6637,396766.8395,2316071.145,97.06523,83.08611,113.96389,101.0601,131.9742,123.11693,159.96899,72.93781,183.13782,81.07049,,,,,,,,,,,,,,,,,,,,
27,189.1236,2.89,Glycyl-Isoleucine,C8H16N2O3,188.1155,189.1234,1.22,97.59,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",dipeptides,Peptides,53952925,55413773,59334526,44705042,46101006,46224222,44388071,41881931,42747125,50842909,137954223,127370780,126136533,109400913,119099362,109982158,116408049,114758449,125261088,141692257,69608338,101787105,91944496,98645908,106103368,105588920,107630591,99608675,114945943,111862551,106019590,104595915,117288048,82296136,103218950,106579543,106280682,106028367,97730002,106023483,113752514,125626634,122476003,128727479,128715101,110918672,115075329,131378517,123663422,132188293,86.09713,132.10203,143.11804,189.12367,75.05609,,,,,,,,,,,,,,,,,,,,,,,,,
28,192.0511,6.52,1-Isothiocyanato-5-(methylsulfinyl)pentane,C7H13ONS2,191.0433,192.0511,0.17,84.5,QI theoretical fragmentation (Chemspider),glucosinolates metabolism,Aliphatic Acyclic Compounds,1447156059,1473740171,1521127603,1431459282,1500924006,1435253348,1554134031,1507965133,1553995327,1523577146,662826756,718858780,695583070,674233515,647521917,639204794,641869789,638537174,693419619,655590457,404147137,506294108,461239952,479176700,532952726,579630628,520606426,490895832,554965515,510841454,310854187,308907877,340515645,254283139,273086912,335034139,273136846,320857295,321061215,270588104,400818536,370264054,357981398,462545039,437947511,285328843,367697196,283744651,455018329,413685359,69.07068,128.05299,192.05104,133.06822,71.99099,,,,,,,,,,,,,,,,,,,,,,,,,
29,188.1102,5.28,unknown,,,,,,,,,91924983,96697353,90177363,71805390,79239892,77760922,87271232,85222031,82489110,83476391,207937330,207326565,196717059,171526244,196233150,163404413,196261202,198133222,210737958,171873509,81260098,125938635,122278483,81761478,104311868,117036252,97770531,105147607,91193032,87330465,351309295,350845256,307715133,318315175,351436676,270155366,378390379,278823664,360798483,411450698,477376157,466348643,403401033,294904184,275222225,425957292,378725036,538977498,302443622,367273774,188.11017,124.11218,79.05493,107.08591,82.06578,65.00642,81.07053,67.05509,83.08623,58.06603,,,,,,,,,,,,,,,,,,,,
30,189.0944,4.88,unknown,,,,,,,,,7215563,7391822,6910307,7163605,8155920,7481244,8548454,8759528,8268817,6278817,15656409,19931747,16998190,20295303,20789093,16087992,20504603,20946817,25748340,22416082,12066628,13083328,12947926,14195718,17885479,16392564,16943678,12314910,16432396,17555362,8397302,9610890,6531071,6638415,11295779,8952089,11633960,11171855,12806741,13327102,7492346,7814912,8994765,7265386,9151145,8257578,8717018,10696967,10750842,9811227,189.09436,97.10178,55.05518,125.09633,69.07067,161.09961,81.07061,95.0862,123.08072,79.05508,55.01883,189.1266,65.00642,67.05508,61.01155,107.08622,114.97124,131.08562,119.08603,83.08627,,,,,,,,,,
31,192.0775,3.54,Carbendazim,C9H9N3O2,191.0689,192.0768,3.89,,High resolution MS/MS spectra (METLIN),,Aromatic Heteropolycyclic Compounds,3290553,3415052,3309065,3531161,3489033,3475648,5112637,4864383,5049738,3710993,9082988,12447264,10526914,10117521,10779255,10001597,9641226,9539661,11127262,10612252,9271182,11757842,10399150,8982632,10418880,12516474,9739417,8973090,11136252,11851433,12152874,11658378,12688187,10107544,11180765,12239642,10492270,12321729,11530635,10024933,9236229,8456315,8243804,11523197,9379721,9080576,8536979,7778517,10346843,9101518,160.05043,192.07659,,,,,,,,,,,,,,,,,,,,,,,,,,,,
32,195.1375,8.03,Cucurbic acid,C12H20O3,212.1407,195.138,2.52,97.66,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,64985134.57,64168308.91,66177096.63,54814104.01,56500778.86,56516211.13,66257250.43,64248891.78,65545521.18,65057409.58,142723164.9,129524260.2,130221407.5,114408373.5,130416748,119740799.6,117072287.6,131333685.4,129053879.1,135373239.8,87008015.21,126195862.2,109843604.5,120202983.9,132319322.2,131243300.8,120301196.3,105693466.8,125502975.5,120755896.2,50997595.51,52394072.04,62866792.01,41885322.69,53259401.18,60458239.11,53662777.85,52319512.97,54456004.16,67960188.46,78991631.13,81375730.38,84861784.69,78869114.38,76686013.73,64792321.15,75539986.75,76074649.5,80783239.8,77987539.85,81.0705,67.055,93.0703,149.1325,107.086,195.1378,55.0551,177.1274,,,,,,,,,,,,,,,,,,,,,,
33,203.1391,2.85,Alanyl-Isoleucine,C9H18N2O3,202.1312,203.139,0.4,97.6,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",dipeptides,Peptides,57452278,58896680,62992623,45993520,47037296,47280715,41993945,40033685,40648467,52944552,184342367,164506792,165266783,158200113,163486944,150609044,160052190,154742109,170815854,196770279,108938858,149737773,138855691,152572588,153710019,149073683,159187692,147375308,180177252,170685927,138406917,135945245,155941707,104588924,138300461,140256422,148349958,138646735,127971512,135915912,145001837,179110703,181818404,179137030,177765516,139608622,140763003,170696476,152532006,176350152,86.09713,132.10207,157.13367,203.13907,,,,,,,,,,,,,,,,,,,,,,,,,,
34,205.122,6.37,4-Hydroxy-3-(3-methyl-2-butenyl)acetophenone,C13H16O2,204.1145,205.1223,1.49,96.54,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Homomonocyclic Compounds,5699487,5738922,5836171,5710887,5756494,5706540,6093028,5853662,6124813,6199845,5475953,5988121,5910330,4669837,5425680,4772133,5194003,5038081,5442111,5229477,62023966,82478181,63700154,86599311,80610631,89948329,77855374,79778800,80822969,75719713,55246880,58406967,75334392,53537811,52320666,62126001,53354045,67212265,56334203,49259438,47724274,53979978,49305339,57343901,55876050,42329855,52882433,42699649,58291690,52408456,131.08562,145.10107,205.1231,117.0702,105.07028,57.07079,,,,,,,,,,,,,,,,,,,,,,,,
35,196.0461,3.92,unknown,,,,,,,,,13651687,23654579,28682001,33241753,36177057,37711064,39936923,42662377,43637454,45338858,2134538,7627305,9559685,11001834,11597601,12672832,12981975,13724217,14543695,14573337,7698028,10170330,12617403,14170212,14479343,16222860,17233221,17541314,16964065,18638588,12691571,12665987,12513949,12786166,11833247,11580212,12075021,11414937,6036490,7518425,8164143,9806652,10326435,11037565,12285907,13008504,12320393,12143981,12344791,14023018,132.048,113.96414,104.01706,131.9745,172.95232,105.03735,196.06062,,,,,,,,,,,,,,,,,,,,,,,
36,202.1259,6.35,unknown,,,,,,,,,1027274916,954275039,1062742397,851620884,869078509,867595187,985836362,945082253,958335194,978455498,4358281070,3958332577,4185982811,3590378494,3937589056,3557986888,3856073991,3936767910,3841708243,3566090210,1235331379,1878823662,1921267357,1152837020,1566271036,1657553047,1431587072,1563063382,1317605846,1258442060,5342492195,5228390638,4980752818,4817749613,5238656060,4133319958,5764780638,4266382051,5334754683,6039719388,6694058767,6338927776,5710609376,4325327696,3875293155,6149198022,5300018121,7559180693,4378882505,5268987790,202.12605,138.12781,93.07053,96.08138,82.06587,79.05499,65.00647,95.0862,121.10147,81.07062,,,,,,,,,,,,,,,,,,,,
37,207.1015,7.18,Dhelwangin,C12H16O4,224.1043,207.1016,0.34,97.24,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Heteromonocyclic Compounds,16902666,16431612,17575624,16009308,15814242,16328091,17466378,17115464,17277974,17051632,15924774,15340999,14889476,12843795,14379797,12880751,14502116,13429208,14658788,15273949,22523598,33157106,25614381,33656450,33411760,33006549,32324741,28767324,33303863,30809560,28239357,28507381,31508325,25994628,26940196,28465903,27353373,29254510,31331667,32996166,27804958,28583963,23256302,28223737,26057292,24921615,27125140,29467611,28912721,27557351,161.09618,105.07029,133.10122,166.04982,133.06486,163.11162,189.09088,93.07047,91.05493,207.10114,,,,,,,,,,,,,,,,,,,,
38,207.1379,9.57,"10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al",C13H18O2,206.1301,207.138,0.27,,Insilico predicted spectra (METLIN),,Lipids,638408228,662864405,709559954,643579107,647940649,648039426,684958695,667241853,681498291,690965476,2010034045,1935367793,1952197386,1685620324,1806861588,1597926858,1595410930,1739391393,1629834475,1768467380,1072666697,1332991957,1309838345,1290346480,1353930476,1343731404,1253547983,1144068112,1284539794,1163205586,1306897653,1329037332,1376661762,1126380904,1261234730,1385945149,1183323380,1229089893,1353988052,1335948037,1393766390,1299934128,1311410571,1471056925,1439552553,1181893480,1382087941,1162508147,1451136480,1343438689,93.07038,147.11669,79.05489,91.05474,171.11659,67.05496,207.13785,105.07023,81.0705,189.12729,,,,,,,,,,,,,,,,,,,,
39,209.1174,4.8,"3,4-Methylenesebacic acid",C12H18O4,226.12,209.1172,0.86,98.2,"QI theoretical fragmentation (HMDB, Chemspider)",,,5828250,5489306,5463803,5124680,5069914,4985709,5296251,5104339,5194717,5162312,1531009,1663381,1622819,1455572,1610159,1408192,1524973,1492460,1507676,1595076,33681180,46941404,40692221,43351685,46703855,45885854,42541325,41888066,46926897,43002132,468204362,487542448,503382138,401757987,431851308,472616988,460135129,452997523,512795494,519304001,886470919,845984442,780695140,847156015,837972480,787326379,893905384,866678738,901655536,852586278,227.1278,163.1115,181.1224,191.1063,195.1014,209.1173,,,,,,,,,,,,,,,,,,,,,,,,
40,209.1535,11.06,"4,5-Dihydrovomifoliol",C13H22O3,226.1563,209.1536,0.51,96.81,"QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,117843879,125572435,121341426,131871868,134471446,136706718,140704725,139038725,140302875,131077608,129363717,137586987,137479253,119141095,129923595,129955848,131829332,136054894,131926614,138360134,106203050,121441567,110838421,131913649,135295905,138936653,137137532,102261093,124452928,124576130,47574941,54046199,50704364,41927888,51392941,63035048,38429642,52810496,51367620,53323506,41696525,28958909,33926910,35489141,37978159,30516126,41954499,30393726,43706464,33617566,83.04987,93.07051,55.05518,81.07065,107.08602,95.08616,67.05508,163.14816,121.1015,79.05499,,,,,,,,,,,,,,,,,,,,
41,210.0762,1.92,Hydroxyphenylacetylglycine,C10H11NO4,209.0683,210.0761,0.55,97,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Amino Acids and Derivatives,10965141.56,11331586.12,10579268.96,10140301.28,11157309.08,10403360.63,12783552.23,10568655.89,10660533.04,11031766.49,25823990.74,30574591.41,29198381.67,21480180.36,24727162.23,21983365.31,21939581.28,21524083.48,23080400.25,25328818.89,14558060.44,21383000.32,18169066.71,18597871.58,21456198.29,21245521.51,19474662.3,17872820.89,20535742.28,17441778.82,20693325.33,22692111.4,23276882.64,17462962.31,18765987.6,19687373.98,19635443.13,21463468.37,24589746.31,22914057.13,27025737.96,25465577.25,27943193.51,28165325.45,24963939.73,25408603.57,26578232.73,26956846.27,30576283.28,27897428.17,164.07047,146.06004,210.0759,192.06532,118.06549,,,,,,,,,,,,,,,,,,,,,,,,,
42,208.0815,2.95,unknown,,,,,,,,,32172736,33331211,34603034,32490177,33152911,32917014,35166465,33260177,33698300,33021415,76451034,76002490,81322650,67341103,74074479,65003052,70612927,67538479,68882299,66952807,37453397,50736692,42569900,48158433,50057981,46734728,43988133,39639140,45185690,40375988,46380896,47366717,48655260,37869890,41845813,43678598,41738909,40650640,47861908,43116842,43470446,39505336,34791627,40466451,37130713,36275971,38987802,38637504,40364337,38787284,87.04459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
43,211.1327,8.06,Jasmonic Acid,C12H18O3,210.125,211.1329,0.81,96.81,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",alpha-Linolenic acid metabolism,Lipids,7814239,7485579,7905249,6962553,7310622,7351439,7356029,7507278,7394770,7459741,8227606,6009948,6605450,5146319,6391758,5545797,5845768,5641065,6374078,6087933,510702911,763115985,659974915,762334399,800107437,832556673,756099131,717453868,779030172,727313074,796727163,833911509,974261937,772815392,803410934,862525082,839921805,922306392,664892690,816078949,551231987,593144086,504928214,558617186,539854238,495803908,549454982,578678199,588776501,549381953,133.1013,151.11177,193.12239,147.11684,105.07039,211.13269,109.06519,155.07018,69.07072,91.05486,,,,,,,,,,,,,,,,,,,,
44,219.1741,9.88,2-Hydroxyacorenone,C15H24O2,236.1771,219.1743,1.1,96.5,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aliphatic Homopolycyclic Compounds,20317323,20854067,21782110,18690906,17932955,17764521,20018699,19577201,20216003,20680561,9787341,9021433,8649045,7478222,8097651,7551078,7568360,7495303,7328516,7595113,5927279,7709985,6829295,7290815,8101351,7477008,7307460,7073699,8077451,7032161,17446621,17647685,19238797,15448811,17365150,17417211,18486662,17091525,21866048,25701639,25836904,25413495,23251940,25892017,23929638,24831242,26076691,28962142,26718955,26205195,219.1743,163.1119,121.1013,201.1637,145.1011,131.0855,117.07,105.0702,91.0551,79.055,67.0551,,,,,,,,,,,,,,,,,,,
45,219.1743,9.63,Calamusenone,C15H22O,218.1665,219.1743,0.19,96.11,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,25708594,26010381,27159312,23298253,22388183,22642444,24923239,24193691,24601537,25882228,11893175,10787237,10170694,9092455,9899980,9087076,9319647,8870227,9116778,9554163,6581958,9085809,8019348,8763199,9822840,8966444,9001546,8331303,9637489,8128313,20726857,20679207,22681713,17958097,20187171,19906899,22145042,20805211,26305736,31189615,30501414,29603858,26294664,29875408,27610549,28894044,30276043,34069505,31061454,30728719,219.17424,95.0861,81.07052,201.16397,67.05507,137.09613,123.08083,93.07046,79.05493,145.10104,121.10134,149.09593,95.04963,119.08571,107.08578,163.11165,109.10145,131.08545,109.06525,135.1169,190.96265,55.0551,69.0707,105.07036,133.1015,149.13237,,,,
46,213.1484,8.03,unknown,,,,,,,,,42227696,42504926,43205148,36361274,38255732,37422451,43684376,42686476,41921253,42567725,123941378,116293587,120340463,104385494,116362215,105902663,102877325,114075000,111173580,115658599,69581752,98286324,85903358,91389358,99565964,97872342,89404868,79126915,93799186,89222653,38257147,38004916,45020143,31013051,37312388,42970985,38736245,37136680,41930459,45262800,51521449,52558424,55591744,50290154,49512837,41437012,48281867,48848962,50409254,50062610,81.07059,67.05506,93.07047,149.13251,79.05496,107.08607,95.08607,69.07069,159.11697,177.12717,195.13805,213.16161,,,,,,,,,,,,,,,,,,
47,214.9176,0.76,unknown,,,,,,,,,274563687,277559345,272233232,280479613,264079534,260828633,263464071,264525286,266874528,268328966,125231907,127497772,131675885,136966855,128007687,140205781,135938100,134921886,131092514,134510004,172614871,155151304,168503615,161680049,160796551,169865502,170847891,168898549,165916339,183422648,178216806,177872576,170022405,192808245,192990834,181319851,183992610,193336638,244462263,244739461,215607660,242162658,268101973,213889928,233543832,225599664,216916732,222692365,214088535,214182282,84.96038,176.93834,158.92776,194.94899,204.93327,222.9437,232.92798,102.97076,130.93295,56.96569,,,,,,,,,,,,,,,,,,,,
48,216.1416,7.35,unknown,,,,,,,,,4997250,5011874,5388203,4082497,4202226,4207769,4873704,4672910,4533659,4827262,60016501,49058210,51609293,43779016,48690968,42624195,46140941,49793245,49203061,45104466,15987428,30468204,26928996,16648641,22545758,24780334,19630134,23526600,17983664,18494300,82105401,77554778,77569365,72918128,80281737,62415322,86066975,63064161,80079791,92883467,113101850,112402012,99522465,71406356,64172796,99759430,86421072,127772419,71803905,86745948,216.14163,152.1434,96.08141,107.08601,93.07055,69.07072,110.09689,65.00641,79.05505,82.06597,67.05505,81.07059,109.10152,135.11679,84.08158,95.08601,91.05488,55.0551,57.07077,153.26053,,,,,,,,,,
49,219.0264,0.97,unknown,,,,,,,,,137722422,139829250,142212447,139637886,138520544,137410026,142156357,132573406,137375052,138418676,486886220,493922019,518834590,473061596,500361547,441859446,487007952,484188212,506071135,505355484,343835311,456530592,407758860,407100170,470051153,441045735,433094863,427848740,454261240,408405416,247183381,249776471,258985451,220353679,234780842,229137955,236594767,230410882,234694592,234132182,241030257,223953212,199717022,247874780,233307008,227893190,230650704,248237969,243316274,243689110,218.98328,84.96026,219.98416,190.98853,236.95769,102.97062,146.99622,190.95293,208.01251,180.93094,84.08137,218.9476,172.9426,56.96557,208.96312,98.97573,128.98587,88.95312,235.96194,200.97244,,,,,,,,,,
50,223.1077,3.4,Glycyl-Phenylalanine,C11H14N2O3,222.0999,223.1077,0.08,97.26,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",dipeptides,Peptides,15891131,15883616,16783547,13891561,14045045,13979750,12932967,12320680,12740872,14915325,50315660,46890734,45646878,38689366,40976747,38514533,38116516,41621508,42001273,47216768,26642921,39114981,34720559,37775528,39705021,38883815,40436291,36499262,40034763,39963181,35718554,36339867,41639332,28264232,34314068,37012306,33925651,35083816,35707783,36446278,41482391,44261633,42317033,47346414,45779923,38500311,41088927,45598456,43277793,45798390,120.08109,166.08635,177.10243,223.10864,131.0496,,,,,,,,,,,,,,,,,,,,,,,,,
51,225.1482,9.53,"(8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide",C13H20O3,224.1407,225.1485,1.43,96.96,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",, Lipids,36326191,36648743,37615022,28861773,28516607,28470581,33534773,31257766,31155645,34880857,9106239,8088666,9120542,8129436,8449670,8041700,8408798,7308224,7706006,8362121,7498418,10218314,8506460,9428414,10016069,10339794,9570764,9075136,9621162,9647529,21886532,20593775,21071492,18970463,19725429,16873019,26205910,20002750,20000579,27787225,21186220,22878597,15545549,20232066,18518183,17213365,17435481,26203830,19280802,22870302,93.07036,79.05485,83.04974,67.05498,81.0705,95.08597,107.08585,69.0706,133.10114,161.13231,,,,,,,,,,,,,,,,,,,,
52,227.1275,7.53,unknown,,,,,,,,,22520017,21777855,22989896,20641040,21017468,21210964,21112476,20229234,20518170,21433305,9191411,8746322,8925482,8920268,8946070,7800843,9148517,7483536,8611102,8814317,8835123,11462452,9603045,10996528,11412258,11881562,10937565,10797926,11794741,10692330,22337288,22450752,24187008,21113785,22175100,21169056,22943629,21501565,28051424,30129160,29396967,33371993,26447478,30792089,28084133,28080323,28678560,33375238,31596340,32379365,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
53,223.1326,6.35,unknown,,,,,,,,,27640556,27305276,27642771,26961258,27391267,27157545,28749178,27862729,28689213,28530103,20136942,20184974,19365377,16604264,20825547,18033839,20302409,18366696,21284621,21261647,549103079,745397399,585675620,738978725,717790918,794243674,675093566,708213525,704058247,660526661,611994105,612483108,761890504,573036323,585127714,632470384,594684589,678433206,628122788,583617704,679277603,725251556,640167079,707768913,671003790,612643190,680509247,631022415,716475619,663826581,131.08569,149.09622,145.10115,223.13272,163.11165,107.08596,121.10139,93.07045,79.05497,191.10651,107.04961,105.07033,121.06518,205.12207,91.05489,71.04997,117.07027,69.0707,135.11685,167.07023,,,,,,,,,,
54,233.1534,8.04,Procurcumadiol,C15H22O3,250.1563,233.1536,0.89,97.05,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,34521463,34275446,36768475,34748015,35699022,35755476,37627663,35558437,36812002,36657270,13387191,12911009,12331676,10877790,12760917,11218307,12227303,11835491,13605843,13253837,10142189,14350487,11658572,14523662,15617398,15388872,14858690,13032817,16037435,15124420,29769622,29906511,30420178,25124384,26366584,28466294,30039214,27855462,29686661,33224148,35839091,37598756,29690705,37468910,35226266,35314447,36174193,41260286,39716719,41640012,187.14824,233.15343,145.10112,93.07049,133.1013,119.08589,105.07042,131.08566,215.14301,107.08604,121.10155,159.11699,173.09618,81.07063,67.05504,79.05484,173.13268,91.05485,177.09152,,,,,,,,,,,
55,235.1692,8.69,Zedoarondiol,C15H24O3,234.1614,235.1693,0.24,96.7,"QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,14773294,15088044,15477621,15046824,14436291,14607546,14605551,13832902,14167318,15344851,8642714,8651948,8421439,6917377,8195796,7306022,8145059,7944165,8592855,8109167,6229972,8667234,7000464,8822315,9042616,9223744,8714786,7613300,9053981,8443603,13631257,13925001,13382068,11262107,11427817,11707280,13757756,12503200,12697484,14005973,16046739,17150724,13610647,16576178,16725099,16641219,15542254,19641494,17269788,19835340,235.16914,217.15871,119.08591,161.09625,211.94086,133.1013,193.93037,188.92456,107.08599,105.07054,189.16443,147.11638,93.07074,121.10191,97.06529,69.07076,95.08602,145.1013,175.14822,179.10664,,,,,,,,,,
56,237.0904,1.39,Serinyl-Methionine,C8H16N2O4S,236.0825,237.0904,0.19,93.73,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",dipeptides,Peptides,6906337,6906268,7436046,5761687,5999477,5882771,5446595,5052279,5298029,6548128,17433723,15645473,15431810,13958576,14750533,14331053,14123881,14487531,15053263,17560562,8769824,12485494,11959626,12551863,12308400,13047859,13725653,11904482,13391305,12667638,11800873,11694554,13445974,8555409,10473912,10397981,9664549,10393919,11001332,11864926,12258562,13258706,12671703,13974858,13267685,11718277,12258931,13669550,13166040,12961233,163.039,149.02341,150.05847,60.04533,104.05347,133.03171,237.09138,,,,,,,,,,,,,,,,,,,,,,,
57,237.1233,3.5,L-Pyridosine,C12H18N2O4,254.1261,237.1234,0.29,,Insilico predicted spectra (METLIN),amino Acids and Derivatives,Amino Acids and Derivatives,3895327,3922751,4051991,3081603,3170332,3191499,2850133,2742275,2816989,3724288,14864772,12660051,12468935,13409155,13111402,11890037,12132814,12166919,13913572,16251276,9892155,13315996,12560604,13883424,13007964,12082282,13819045,13427532,16678832,15416096,10241632,10059320,12282913,7705520,10767377,10789178,11628050,10805156,10069604,10553614,11820806,16200974,16753351,15187052,15663605,11090736,10906357,13824134,11864392,14808632,120.08092,166.08611,163.0388,149.02319,116.04973,144.0442,,,,,,,,,,,,,,,,,,,,,,,,
58,239.1275,6.53,"1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene",C13H18O4,238.12,239.1278,1.19,97.09,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Homomonocyclic Compounds,19435549,19356807,20326501,19137075,19670533,19565166,21240225,20090755,21114103,20962023,20784940,21858284,22403197,18096148,20965848,17444917,19151705,17745599,19983586,18812205,229843111,317625011,256303836,323553514,313214530,306631886,303540783,252163321,292868419,285862884,239992367,236719265,263077817,234386756,221573562,229961355,222353140,251765518,255270354,247939774,157889985,190462483,149117496,175753429,154148699,145116897,158255636,165261788,163621540,165345989,207.1014,189.0907,179.1068,221.1173,239.1278,79.0548,91.0546,,,,,,,,,,,,,,,,,,,,,,,
59,240.0499,2.17,(2S)-2-(4-Nitrophenyl)succinic acid,C10H9NO6,239.0424,240.0503,1.51,97.95,QI theoretical fragmentation (Chemspider),,,70506998,73296661,78644732,76144008,75166928,74310504,79281706,74879007,76692881,78430093,220187451,211339448,218943788,173548546,188175822,163795941,189613344,163524040,178999744,189173419,145972893,201648405,169997743,192937479,200961167,187735627,185252698,166833557,197701769,169740371,159264714,161568202,174101679,125337750,141024886,149129097,149884483,148036950,149287523,152457445,218483980,191440980,168479428,220224644,197065199,194954385,200845053,221981170,222346402,222068201,124.0396,240.05,,,,,,,,,,,,,,,,,,,,,,,,,,,,
60,239.1274,7.03,unknown,,,,,,,,,10685407,10473319,11216147,9692426,10214880,10266825,11136668,10567947,10875264,11007785,6124094,6160791,6278355,5452703,6110057,5300831,5861840,5175814,6313796,5944258,365679612,502213551,387715251,513860978,498799697,499759873,500149468,426587028,481888572,457615750,364979194,353503689,402619766,367726741,346290058,351060803,330480870,390405231,419714256,394147814,232705877,294583449,224232186,268598265,232360952,212582162,235089919,240678465,243463040,240050148,147.08046,119.08591,161.09616,207.10158,189.09108,165.09111,105.07036,137.09621,143.08563,179.10666,123.08074,163.11177,221.11713,91.05489,121.06507,239.12773,79.05495,133.10126,117.0702,93.07045,,,,,,,,,,
61,239.1274,7.21,unknown,,,,,,,,,9960067,9742244,10391743,9069386,9512260,9573446,10452299,9918359,10089455,10269901,5965272,5770329,6063406,5168185,5883440,5068501,5680002,4900632,6055248,5938433,265402453,373744113,278456688,383668778,367697201,373655976,367265624,319586334,361621255,337635824,259142305,251059301,292052299,260848962,246092663,253541752,231530233,278431241,296698897,277099326,153269239,192456514,143624383,174931218,150836655,137892867,153372828,156988974,158129336,153966887,165.09109,123.04432,95.04974,207.10164,69.03431,119.08589,67.05507,161.09619,179.1066,147.08058,113.06012,91.05497,239.1272,105.07048,133.1013,189.09113,83.0499,125.05988,97.06553,163.11166,,,,,,,,,,
62,247.1691,9.63,Demethoxyshogaol,C16H22O2,246.1614,247.1693,0.63,97.11,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Homomonocyclic Compounds,116393265,118387793,124340791,102626679,100521525,98364349,116170534,112909166,115578985,116648070,49455576,50125907,52755169,41544196,49468428,41898423,46569183,44888044,43985959,47921518,31112156,47766468,40749292,46809018,54938262,49024254,49500622,43238001,54821570,44714814,98929942,99248839,112014105,86954620,94762255,94155217,112095682,103854782,111708797,138890288,122297543,108321886,85767221,119188232,106689601,101148500,113433653,127229247,123878135,117741297,247.16914,229.15854,109.06521,105.07032,91.05489,107.0859,107.04961,95.08607,95.04971,,,,,,,,,,,,,,,,,,,,,
63,247.2057,11.09,Ginsenoyne J,C17H26O,246.1978,247.2056,0.23,95.79,"QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,122685923,124923617,122276637,118385686,117089427,113794046,126928410,122875325,129414946,123373735,39480370,34403220,34048040,32056188,36899852,40119100,35247823,36510006,41683199,40045506,31153498,38749772,34861497,38495378,42682148,43579972,43282455,37656418,47468890,41463535,63765615,65897496,61681752,62056871,65542497,63735484,72480581,65419353,75606970,97569413,71348568,76618075,61839971,66811927,67037517,65355584,68454622,78951326,67974320,78375346,247.2057,149.09618,79.05502,107.04958,107.08598,67.05511,91.05482,105.07058,131.08571,229.19469,,,,,,,,,,,,,,,,,,,,
64,241.143,5.37,unknown,,,,,,,,,14624362,15600757,14582375,14167430,14963281,14520052,14259365,14198570,14652405,14517050,7395653,7635576,7298968,6486478,7297649,6178338,7022902,7076603,8014596,7397422,54598970,65981656,56601624,65466605,66989037,66703475,62483827,62224741,66694169,61744464,81689908,79791500,91355037,75549467,79322566,78590245,79271241,89306165,88366107,80912506,245628674,231776407,208057281,238455989,226842349,205143649,232618508,211555112,238329036,215278307,167.10669,149.09615,131.08572,107.086,145.1012,121.10142,93.07048,191.1068,223.1328,163.11183,71.04997,79.05495,105.07038,85.06557,109.06522,91.05471,57.03443,205.12289,119.08605,241.14345,,,,,,,,,,
65,248.1134,9.9,1-Isothiocyanato-9-(methylsulfinyl)nonane,C11H21NOS2,247.1059,248.1137,1.34,95.43,QI theoretical fragmentation (Chemspider),glucosinolates metabolism,Aliphatic Acyclic Compounds,86417995,93680297,84640058,91858178,90846743,79086125,86439218,90830160,92276414,84615202,396641252,400116000,374939399,322288598,359050841,343515121,360455285,354779544,341488102,375728224,234474642,302102313,280691026,301684470,308822526,325124271,287253722,250204390,306698722,272815385,274742114,272917065,256490916,217044339,273829432,280417774,249453702,252615029,261772143,267717383,269749496,280136301,255421121,284347897,295565129,252398638,289937185,230946167,302159103,265092052,248.11371,184.11549,69.07068,83.08621,55.05515,114.03759,128.05304,65.00641,151.1358,175.11534,,,,,,,,,,,,,,,,,,,,
66,249.0864,3.76,5-Hydroxyindoleacetylglycine,C12H12N2O4,248.0792,249.087,2.34,97.28,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",tryptophan metabolism,Amino Acids and Derivatives,14449777,14777282,15133584,13839034,14192258,14317014,15393625,14587361,15046593,14794297,57109537,57561898,55324473,43331099,48848503,43768510,48011164,48386693,48360096,48240600,32443865,44274695,38550488,42809235,46688527,42101706,40696528,37428245,44912662,38656163,38798898,39692191,44551850,31831878,36729024,39322714,37660867,36694715,35995055,38943393,52468630,49672548,45033127,53235948,47215106,45181121,48736023,52490713,52305537,49820562,249.08701,134.06012,146.06006,158.06004,221.09203,185.07095,203.08165,231.07639,,,,,,,,,,,,,,,,,,,,,,
67,249.1486,8.63,Heliannuol C,C15H20O3,248.1407,249.1485,0.32,96.8,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Heteropolycyclic Compounds,16702441,16943749,17525205,16542806,16976895,16853114,18602422,17918771,17988827,17915009,8345900,8496031,8515030,7860944,9054456,8210207,8973176,7852458,9617880,9434066,5805891,8161047,7073456,7743804,8322794,9028311,8174531,7110744,8343516,7958734,13721148,14023185,14403516,10867089,11670271,12626574,13347333,12818927,16386701,17737668,17543211,19297193,14123939,17657585,16480101,15549131,16930703,18286948,19528976,18576784,95.04958,67.05495,55.05506,107.08582,105.03381,93.07035,125.09615,107.04951,105.07019,117.06998,231.13762,133.06476,213.12708,249.14844,,,,,,,,,,,,,,,,
68,249.1848,10.23,Dimethylbenzyl carbinyl hexanoate,C16H24O2,248.1771,249.1849,0.43,96.31,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,,83058950,82990712,83764171,77900292,77888337,73382351,84713342,81446937,82098490,82181001,18096299,17801930,17639887,16182959,18320864,16893737,18778233,17385704,18489459,19190162,13501924,18905311,16323298,17861717,19994074,20090277,18916379,17151160,20935499,18778627,32765299,33837519,35321875,28875232,30320847,31033443,35419809,29994582,37064848,50066480,33121539,34347853,30808664,33262600,31175593,32116217,35725410,38058298,36085648,36471221,93.07053,249.1851,79.055,135.11697,133.10139,91.0549,67.05507,231.1735,,,,,,,,,,,,,,,,,,,,,,
69,251.1638,7.48,FS4 toxin,C15H22O3,250.1563,251.1642,1.48,96.99,"QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,13842253,13787802,14684436,14667762,15428150,15454547,14974939,14832193,14997135,15487805,5290496,4774690,4669595,4200222,4935791,4357870,4886200,4535733,5224200,4995728,4248560,5904233,4999197,5665198,6086856,6410754,5824296,5233705,6004080,5901061,12084687,12294576,12383054,10515779,10615780,11303219,12420394,11428919,10379994,12090766,13511877,14691242,11205084,14756717,13905687,13721415,13205911,15737510,15310664,16826111,233.15343,119.08601,147.0804,251.16455,191.1429,163.11168,145.10097,179.14331,121.1013,71.05004,97.06545,59.05013,93.07053,109.10159,173.13229,,,,,,,,,,,,,,,
70,251.2005,11.72,3-Methyl-alpha-ionyl acetate,C16H26O2,250.1927,251.2006,0.23,97.94,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,2981181,2892759,3437579,3172524,3512453,3463971,3960691,3455629,3194041,3698834,3443076,3189730,3115475,3026693,3430366,2778114,3226673,3172320,3134370,3435261,2667749,3661477,3100371,2986066,3309550,3294921,3207978,3797512,3490638,3657063,2374115,2646512,2488945,2412353,2376293,2596201,2199179,2681634,2154758,2370390,2339324,2017776,2409226,2600985,2235028,2342781,2104893,2223056,2379716,2255046,81.07056,95.08618,109.10167,251.20041,123.11707,135.11688,121.1014,69.07075,215.17932,137.13249,149.13256,233.18998,,,,,,,,,,,,,,,,,,
71,250.0926,10.07,unknown,,,,,,,,,15191439,15748310,16362119,16562996,16443252,16132386,17909180,17257781,17282668,16345132,3482510,3385131,3124824,3110061,3288394,2979825,3515236,3246335,3366517,3528611,2416728,3595483,3306407,3461534,3584088,3916034,3513300,3130233,3878026,3224132,18087187,17538117,13400381,16306612,14780423,11879327,12555995,14409310,26592469,25903395,26275920,28608122,19192226,23244007,22523020,24871223,25911896,28275286,25706344,26490430,69.0706,111.1171,81.0011,98.98459,55.05508,70.07393,112.12028,67.05502,93.07042,107.08591,,,,,,,,,,,,,,,,,,,,
72,253.1183,3.26,Serinyl-Phenylalanine,C12H16N2O4,252.1105,253.1183,0.07,96.75,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",dipeptides,Peptides,539230,595190,602609,486050,552834,533483,574514,507314,513742,578718,741160,795012,939550,750697,863176,826288,992362,890912,1026584,1029811,607045,980087,843244,841558,901408,890456,944068,880448,1037065,1000184,880448,785942,1027045,728624,870247,923254,920462,901977,767594,813309,879670,938314,883320,934685,966726,908575,1004696,1114727,1110316,1193404,120.08106,166.08629,60.04529,253.11842,207.11276,235.10776,,,,,,,,,,,,,,,,,,,,,,,,
73,255.1226,5.74,"Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate",C13H18O5,254.1149,255.1227,0.39,92.95,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Homomonocyclic Compounds,209628,210373,162443,247864,198448,180123,207763,217127,187357,148630,57056,62485,75376,99788,140267,109581,120582,102849,115664,171234,14702441,18394411,14451856,20921277,18764645,21831115,18794901,18787850,19635184,18406768,17369284,17462417,20954537,16965521,16970448,17627761,17318948,21176660,20055115,17965141,18145045,20417285,17711069,17762856,17311722,16528628,18201545,17667597,17889377,17071547,195.1017,181.0861,223.0966,237.1122,177.0914,57.0344,209.1175,255.121,,,,,,,,,,,,,,,,,,,,,,
74,256.0815,0.92,1-(beta-D-Ribofuranosyl)-3-pyridiniumcarboxylate,C11H13NO6,255.0737,256.0816,0.25,96.32,Insilico predicted spectra (METLIN); QI theoretical fragmentation (Chemspider),,,64186224,64366464,65569309,57793634,53962118,56490067,51989898,52447094,52715051,58659924,152701396,156825745,164448015,152550206,155804541,145106661,167794989,153344440,165551964,168978992,117265489,140996670,139627882,150210000,151126314,147989233,140678883,148475195,158371966,149031946,116624698,108481948,124016581,103310882,112737280,111273151,114268014,115025846,105115594,110936756,112883354,103606366,99153584,114034565,110103733,113052220,111266881,122628424,115497701,118504701,124.03957,256.11789,,,,,,,,,,,,,,,,,,,,,,,,,,,,
75,257.1898,10.14,Nandrolone,C18H26O2,274.1927,257.19,0.75,96.14,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",sterol lipids,Lipids,159720790,163827210,162789509,162915831,165580730,156611596,171457001,169813894,168833720,167636500,86063053,88184394,84554086,73719089,85674957,76042009,88330439,79737453,89144331,86699574,60196887,83468975,70881652,82079505,90165883,89801304,87410067,73806914,93672551,80894108,143846651,149159626,143018180,128849259,137817568,139372055,152019574,140289734,147168247,161193243,172501827,178036145,144697864,173090417,161969370,171115155,175302317,192189655,180299486,196726392,250.1903,145.101,131.0858,159.1169,239.1801,199.1481,173.1328,171.1165,213.1637,183.1168,119.0861,105.0689,91.0547,,,,,,,,,,,,,,,,,
76,259.1229,8.71,"1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol",C18H16N2O,276.1257,259.123,0.29,95.97,"QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Homomonocyclic Compounds,3823304,3897778,4093506,3853736,4007627,3755639,3574162,3511603,3692077,3877778,19186229,19388316,18126472,10928839,18343776,14826058,19694437,15361134,13889000,17231924,11033524,19412325,16739925,15395424,18411142,17593993,15608573,13401912,18735913,12826941,9913637,10973209,9846515,3307248,6391523,12715796,5089685,11442134,8456962,5577031,19158545,21071384,21732192,35559807,34678788,18900711,29678353,15548944,37811782,30185372,259.1231,257.1072,243.0907,244.0995,,,,,,,,,,,,,,,,,,,,,,,,,,
77,263.1423,1.23,Methionyl-Isoleucine,C11H22N2O3S,262.1346,263.1424,0.34,96.29,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",dipeptides,Peptides,41514564,44349825,43955447,37241665,38328215,37551322,40617224,39547041,40476579,39890262,323887845,249543598,236043046,181551304,224493662,187231018,215634234,215175470,219059243,207902074,87662678,180651698,160632136,124723707,160728551,169839147,159228819,155861922,143701326,141882893,370415234,362113945,406906686,287561143,359919373,350397427,369681680,348034335,325413938,380663483,366442779,356608661,299154263,327134164,315025025,340235428,357318596,403472133,343735970,359883410,86.09716,132.10213,61.0116,,,,,,,,,,,,,,,,,,,,,,,,,,,
78,265.1548,3.82,Phenylalanyl-Valine,C14H20N2O3,264.1468,265.1547,0.49,96.4,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",dipeptides,Peptides,16865779,17346668,17784284,13527079,13914292,14259542,12278821,11502102,11603449,14909856,26861658,25966357,26803842,27549926,30616902,27290841,30187054,25742362,33137715,38758291,16407314,23767892,24480677,23121875,24776121,26350740,28623041,29413682,31493997,32367731,26906443,26022219,29278250,19928277,26103738,26945274,28060440,27148432,26276825,29041683,26308327,34442303,33457148,34628000,34260540,28879686,28995118,33785309,30231998,34877900,120.08108,265.15482,219.1497,103.0547,72.08155,,,,,,,,,,,,,,,,,,,,,,,,,
79,263.125,6.36,unknown ,,,,,,,,,112388,94743,83499,99476,97891,133832,128541,141398,103879,104271,75443,72207,41101,58356,75635,68370,62216,49595,89946,100823,18635512,18320056,16082288,19675108,18138465,20807536,19400364,19023301,16987450,19485647,9720676,10164361,11812999,10174197,9787196,10578087,9172078,10051854,11582962,9335341,7661005,8617945,8566603,8985277,9125304,7449502,8740772,6824165,8912479,8111572,59.07376,62.06081,69.07053,81.07059,93.0704,102.0917,107.08592,109.06499,121.06495,121.10125,131.08551,142.99509,145.10112,149.09601,163.11145,200.04927,202.12573,211.94067,216.11734,244.09436,,,,,,,,,,
80,265.1797,9.9,"12-Oxo-2,3-dinor-10,15-phytodienoic acid",C16H24O3,264.172,265.1798,0.46,97.59,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,1646190600,1672228017,1718644407,1469400652,1434266253,1408328781,1568786343,1511289684,1565068506,1613940012,379560684,359102778,353920445,298058317,362719602,304206540,343876247,327640464,340480702,362717111,272268074,410637533,363319935,402671325,472621734,440829491,439423897,390332360,484699639,392756083,1490053089,1507890535,1628414187,1207327198,1454106169,1432183920,1538351321,1423811489,1800609411,2162830598,2249113853,2229289872,2013576180,2261332520,2079457494,2230967407,2377838831,2559716257,2367064045,2326910463,265.17978,247.1693,69.07067,81.07059,163.11169,219.17432,67.05505,93.0705,145.1012,105.07035,149.09619,95.08613,91.05482,133.10136,79.05497,131.08565,119.08585,107.08595,229.15834,151.11169,,,,,,,,,,
81,267.1952,10.02,"4-Hydroxy-3-methoxy-2,10-bisaboladien-9-one",C16H26O3,266.1876,267.1955,1.01,96.6,"QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,21222360,21384896,22306882,18060054,18183481,17812362,20814449,19832906,20331617,20604799,4692150,4333332,4573637,3583529,4574090,4044167,4021375,4240228,4442797,4837831,3693422,5052851,4592876,4972916,6024754,5552127,5477852,5070556,6006166,4934044,16775370,16647301,17706598,14939081,15567004,14012122,18621039,16757987,18386796,24021690,26369970,24043920,18307757,24907435,21696120,21922607,23233704,28839454,25323519,25081651,249.18513,267.19577,151.11179,71.08625,69.07075,67.05509,137.09602,165.12764,91.05486,81.0706,93.07053,113.09644,121.10136,81.03428,155.1068,79.05495,97.06529,221.18912,133.1011,83.08604,119.08575,55.05525,55.01884,109.10152,99.08105,95.04974,111.08071,83.04973,,
82,266.1241,7.93,unknown,,,,,,,,,19374728,18851016,19299356,18198668,19625916,19010394,20164466,19623050,20225037,20981748,61103781,53538837,60557531,47255829,53535645,46410151,48036374,52663851,48326917,53645915,32345029,45560497,45110403,38831154,46268560,46096661,41650891,37589524,43489526,41950817,38119573,39990088,39965664,31357508,36009039,42926804,38129133,41319429,36549551,36854361,39911999,39276809,37386943,46934740,44445337,40680098,41254369,38015014,46805288,45448883,234.09779,69.07065,170.09985,137.12001,114.03745,65.0064,55.05524,128.05348,161.09912,108.08141,109.10139,266.12341,136.11237,84.08146,153.26323,122.09718,218.12039,102.0376,69.06686,111.11715,,,,,,,,,,
83,273.1847,9.03,Estradiol,C18H24O2,272.177,273.1849,0.9,95.66,"QI theoretical fragmentation (HMDB, Chemspider)",sterol lipids,Lipids,41888062,43078285,44790174,43856550,45539867,45057811,48942332,47874445,48431797,47150009,17017539,17998711,18293841,15999724,17917774,15900558,17684091,15906388,18007506,17035752,11976086,16968996,14329061,16301748,18003386,17802490,17149975,14956548,17937164,16978084,40055448,40597557,40806804,32896179,34126883,36078362,38178684,36521118,41753453,43319944,46259483,47459416,37332465,47515417,43181808,44664477,45615941,51064229,50411395,52555568,215.14273,273.18445,171.11658,173.13234,157.10098,255.17387,119.08564,231.17386,147.11658,197.13219,213.16353,199.11148,107.08581,175.1116,173.09599,133.10114,185.13222,187.14777,,,,,,,,,,,,
84,275.0549,5.31,BR-Xanthone B,C14H10O6,274.0472,275.055,0.42,96.38,"QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Heteropolycyclic Compounds,59392152,60276696,62426722,57308839,59801745,59505397,65929320,64737139,66457509,65225904,38065034,36787199,34352341,34215458,39589485,36299908,39012578,35837607,39613723,42724010,25401946,39440753,32486245,38900472,44288458,44969185,42453597,36252568,44293450,40827448,49951775,50137511,52720185,40259945,43436728,48781667,47253726,50864819,46138485,58725197,65718081,63516252,56086162,63993942,63290236,58422624,62666266,68055033,69780757,65270410,275.05474,242.02061,214.02602,260.03129,173.0234,186.03125,158.03616,163.03883,220.03642,232.03638,,,,,,,,,,,,,,,,,,,,
85,277.2159,10.97,19-Nor-5-androstenediol,C18H28O2,276.2084,277.2162,1.11,97.49,"QI theoretical fragmentation (HMDB, Chemspider)",sterol lipids,Lipids,738395299,752382968,756571553,716931661,707948670,691225396,791610023,755585483,783954974,772305626,243576736,342938709,249616554,244780964,269243258,348349744,361620728,280947255,326869842,294234873,269835884,322768598,257429441,285670210,301625642,329177151,298569764,232290902,370676402,300703352,431595557,437033409,342575304,403721108,396503687,422003497,444762598,379046258,524415710,522625156,433347495,447535047,389466995,416676864,412145524,425490985,438280449,494779566,455966256,509577562,93.07051,277.21619,79.05499,135.11697,107.08603,121.10147,81.07063,67.05508,91.0549,95.08615,149.13252,109.10165,133.1013,105.07028,119.0858,55.05524,,,,,,,,,,,,,,
86,279.2316,11.2,Alpha-Linolenic acid,C18H30O2,278.224,279.2319,0.92,97.3,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",alpha-Linolenic acid metabolism,Lipids,119204234,121587445,118470237,115178892,113549272,110034313,122925262,119361368,125288513,119458544,35895050,31309587,30641103,28735292,33240606,35784253,32080237,32707421,37793652,36087702,28230769,35338192,32013696,35394569,39375566,40233517,39959015,34156629,44182647,38405911,60507596,62178177,57958334,58553388,62188761,60217760,68829043,61701593,72694941,94352798,68416683,73197623,58909645,63172803,63996559,62397781,65069934,75583207,64917783,74973687,81.07058,67.05505,95.0861,279.23184,109.10155,123.11713,69.07071,121.10168,135.11697,55.05511,83.08607,261.22159,149.13272,243.2101,223.1701,209.154,,,,,,,,,,,,,,
87,281.1743,7.42,Artemether,C16H26O5,298.1775,281.1747,1.55,96.97,"QI theoretical fragmentation (HMDB, Chemspider)",,Aliphatic Heteropolycyclic Compounds,109770402,108071548,114109230,108522462,111948187,110146857,116554418,110624137,113245408,112990175,40676355,42154835,41965599,35341742,44765998,39652350,44754131,38155424,49657035,46063055,27861056,43063718,35518730,45344454,49109577,50499826,48575205,41690009,47612666,47852549,133605162,131577170,149237872,97830853,110639506,130157841,129086502,124790314,143597549,150338697,145146369,152609661,131953259,169830388,162234951,151918685,163984003,162201831,168958340,176635796,69.0707,81.07059,263.16412,79.05496,123.08069,107.08601,245.15363,165.09106,93.07048,119.08585,153.09102,143.07024,125.09635,95.08611,281.1745,91.05486,137.09618,67.05505,81.03424,97.06536,,,,,,,,,,
88,281.1144,5.04,unknown,,,,,,,,,1905,4532,6955,3744,50,2247,3875,50,8548,9331,7396,7717,11126,50,2883,2178,9864,1915,0,2168,685004,1036137,862079,1137195,1132747,1225140,1101338,1142436,1177622,1083787,1336612,1358466,1588830,1278406,1202594,1406143,1280935,1540502,1197127,1708862,2788235,2846753,2393375,2634976,2670075,2516553,2440246,2649000,2783917,2541648,152.05673,130.06534,164.05673,153.04074,281.11453,135.03036,110.03566,153.19855,150.02663,151.02835,109.05148,81.25029,148.50339,128.04659,289.7879,74.02734,148.6904,85.56672,70.96724,160.5193,,,,,,,,,,
89,283.1901,9.23,Lactapiperanol C,C16H26O4,282.1826,283.1904,1.01,95.84,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,236260160,240349132,246982247,208507713,205991027,198182016,228732414,215769912,224336853,231512600,113087052,111650906,114780495,90642246,109706453,90575658,106430034,97127333,101922119,107903986,61613008,96478992,82438129,92608937,110025730,101623934,100453963,85853790,109950755,91768767,206453485,202876764,222361565,176262341,192605988,188304579,228580741,208874890,234123480,290846301,254313152,231133091,186691665,243081247,218576838,219550700,240697780,264305023,253560031,245518829,219.17412,107.08594,283.19028,265.17972,125.09621,55.05514,247.16928,69.07063,229.1587,,,,,,,,,,,,,,,,,,,,,
90,288.1083,6.91,Tetraphyllin B,C12H17NO7,287.1,288.1078,1.81,94.66,"QI theoretical fragmentation (HMDB, Chemspider)",,Carbohydrates and Carbohydrate Conjugates,46202308,45829795,46867743,51248600,53941133,52820638,47384545,47373120,46629042,48607688,8555598,9597825,8935479,7608823,8667105,7736954,8268825,8231991,8656450,7402694,7463323,12040809,10774351,10223596,11240975,10293963,9877135,9104862,9514546,8839644,28006003,29713090,28028961,20889886,21514606,29176907,16945928,18774773,25543301,17606410,29084885,29246219,29245516,35213937,33992955,35132999,38962836,30293388,34016256,36463809,114.03757,81.07061,71.99099,288.10617,55.05516,79.055,103.05812,109.06519,81.06605,153.26024,,,,,,,,,,,,,,,,,,,,
91,285.1441,9.53,unknown,,,,,,,,,5160548,5238193,5188789,5368172,5536063,5260690,5112900,4970682,4937471,5319667,15233171,13574857,16156082,9812206,14825973,11023352,13981760,12469821,14227723,13613644,9281772,16356821,12073445,16954228,17980554,18069539,16236774,12049281,15298038,12704569,14931484,15680183,12701794,11328645,9093339,11297203,11080972,13839844,10407040,10420767,16352878,17554181,8042227,17461104,16234676,15951995,16988198,17958622,17896206,18821215,124.07598,152.07069,170.08125,71.04996,106.06555,140.07071,122.0602,79.05501,70.066,267.13351,100.03979,285.18634,153.22101,134.06038,142.08624,95.07356,73.49078,94.06571,163.84232,125.82175,,,,,,,,,,
92,286.1291,8.73,unknown,,,,,,,,,65759114,69785875,71900940,61284737,62255092,61400342,67080531,65567324,67023228,67572463,25341863,27789798,29313981,23601248,27804242,23642174,28972876,23435520,27277230,29589890,23742687,34452095,30416196,29321836,33916794,29816210,31026983,32295206,39266985,31176649,22278072,24157430,18753884,21419970,22175438,21691929,23331486,24509261,19878947,22492328,30501393,22445418,18259837,27269194,24564708,21634504,24084076,28782764,28758976,24353913,114.03754,71.99103,55.05516,286.13074,70.99576,61.01152,153.26663,81.05814,67.91447,97.01129,53.03951,103.66586,170.19632,,,,,,,,,,,,,,,,,
93,289.1794,9.85,Estriol,C18H24O3,288.172,289.1798,1.46,95.76,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",sterol lipids,Lipids,31568043,32136803,32863414,33537290,34878997,34533213,39024394,37542812,38717451,35792257,9564486,10219005,9593940,8877723,10040452,10004938,10590246,10077202,11502423,11276156,8941415,10889439,9521976,12573596,11800213,12833727,12400461,9600261,12036823,10905234,17325029,17525660,17502736,15125188,16529628,16786900,16232229,17280264,22620090,25738837,22773860,25544087,18573536,22039292,21860922,20998210,23820228,24926876,28874147,25221495,289.1796,159.08044,271.16934,57.0344,79.05497,119.08578,135.08051,91.05482,233.15372,107.04967,117.07014,147.08043,121.06484,93.07042,131.086,97.10134,145.1008,243.17456,253.15865,,,,,,,,,,,
94,291.1951,9.02,"(9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid",C18H26O3,290.1876,291.1955,1.27,96.26,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,260212862,266293792,275739759,265166726,273143902,267876907,293570096,286254188,291844010,284586992,97960118,97301684,96470744,84909354,100514771,87852999,97569395,88554959,103829576,100693109,69366869,99240398,83942965,99951669,110653459,104775285,101690945,90761821,109117272,96023325,248398639,246477623,258160566,198691009,211546738,225650240,241272965,223706285,252923775,258496683,277054850,278510555,225740677,281312985,265894437,259178802,278574685,302683567,297970544,316501635,291.19534,207.13799,123.08072,189.1274,233.15341,111.08086,145.10114,273.18478,197.11725,95.08624,191.14301,119.08588,93.07058,107.08595,105.07035,81.07062,131.08566,149.09589,215.1432,121.10147,135.08055,159.11671,173.13228,175.11189,157.10117,,,,,
95,291.1731,4.49,unknown,,,,,,,,,5169205,4966495,5531087,5157425,5298185,5335509,5821112,5445334,5568103,5669615,17342825,18889402,19498445,14882224,16426411,14569579,16033211,15181757,15821110,16699977,6756523,10301148,8275156,10336713,10825025,9811061,9755430,7712464,10557174,8896728,7742881,7570757,8991524,6203969,6921028,7310927,6752644,7033133,7856534,7769976,6602138,5969993,5631413,7324008,7097628,5475668,6327882,5944131,6997441,6217594,132.08423,84.08145,291.17355,61.01151,105.03734,153.19585,198.11252,164.01981,279.03769,85.38602,153.42815,84.04517,151.50378,161.79584,74.99567,66.0929,75.02769,64.87391,50.61054,,,,,,,,,,,
96,293.2105,10.66,"(2'E,4'Z,7'Z,8E)-Colnelenic acid",C18H28O3,292.2033,293.2111,2.12,97.43,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",alpha-Linolenic acid metabolism,Lipids,7073868423,7279501164,7310650495,6743939914,6626867514,6547460558,7101606899,6918081199,7172977235,7078743885,1602651080,1890108913,1754820053,1432876609,1629087737,1591269524,1892971884,1574856727,1558561952,1573812747,1503141710,1922855905,1693349348,1875185432,2081167197,2020408813,1990726535,1706156631,2022834027,1694194775,5389402464,5585327631,5565956784,4681292720,5164448621,5158305617,5516369751,4990596710,6343977251,7137990259,7293545607,7125221815,6167747463,6931472501,6143795915,6669845760,6939398099,7449802319,7166631138,6901189656,275.2008,293.2104,257.19,247.2048,219.1383,81.0706,67.0551,93.0705,107.0858,119.0857,133.1014,145.1013,159.1168,173.1327,,,,,,,,,,,,,,,,
97,293.2105,11.11,unknown,,,,,,,,,11937174812,12604447120,12386173707,12372187979,12389056091,12230223457,13166033055,12778547055,13133578375,12496919375,12308649320,12502009033,12490410855,11214887750,12488634268,12035856064,12675424032,11971970929,12601705411,12447390846,8605844814,10663736132,10023066876,10186086273,11210801693,11477278505,11125557039,9417043409,10501559846,10115376117,9313308586,10145996615,9810693429,7896226967,9363697103,10517472723,8657035714,9169567561,10279776046,11002079444,10126759165,9100295198,8887384076,9186334011,8651177633,8967127358,9932846103,9302828773,9898638953,9075964940,275.20053,293.21112,81.07065,93.0705,67.05508,105.07043,69.07071,95.08611,133.10133,107.08588,91.05492,79.05506,147.11691,257.18997,131.08572,119.08585,145.10124,109.06525,109.10163,121.0652,,,,,,,,,,
98,295.1653,3.74,Tyrosyl-Isoleucine,C15H22N2O4,294.1574,295.1652,0.22,97.86,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",dipeptides,Peptides,8697375,8988976,9296215,7107915,7367177,7365651,7059382,6711233,6904526,8012752,14977703,14311832,14772963,15461315,16787569,14492665,16618453,13487464,17887747,20604436,8496490,12005210,11704388,12058871,13252289,13630941,14182881,14609265,17666398,16812727,12940031,12867376,14659562,10120561,13496203,13356797,14325908,13903262,12715961,14045923,13279212,16401803,17219580,16926165,17472087,14665559,14646012,17858246,15443621,17632774,86.09699,136.07558,249.15958,278.13815,295.1653,,,,,,,,,,,,,,,,,,,,,,,,,
99,295.2267,10.2,13(S)-HOT,C18H30O3,294.2189,295.2268,0.24,95.52,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",alpha-Linolenic acid metabolism,Lipids,297052856,306259108,299452498,254442256,254877381,246163506,318867115,308577373,317479770,301853566,126401141,132520387,132765374,97424934,121229898,107804309,117627216,118572093,107625174,111435555,90464837,130550469,116244598,115365452,135009946,123883880,119618524,101628233,130695557,96926595,246744485,251009191,262527501,215924607,245672038,226263521,281976649,233604241,271383142,332972588,331637515,308577762,231069533,290048023,247109111,260970273,284506336,345393500,290680198,290588041,277.21024,295.22669,81.07063,111.08082,95.08607,93.0705,69.07069,55.01878,79.05499,105.0704,133.10126,91.05476,83.08617,55.05515,107.08595,165.12775,259.19742,97.06536,119.08566,83.04981,,,,,,,,,,
100,301.2158,12.02,15-KETE,C20H30O3,318.2189,301.2162,1.35,95.97,"QI theoretical fragmentation (HMDB, Chemspider)",arachidonic acid metabolism,Lipids,18430912,19065355,17401138,18901348,20695489,17497859,18331355,16637040,17419200,18216788,9244393,10208477,9486813,7523340,9147422,7681249,9530610,7940026,9727910,8148405,7970681,9199897,8191564,9061885,9241871,10002088,10484023,8104961,10203340,10087633,20173684,21569635,12888077,19106846,18967080,19124619,21039715,18008191,18961309,20534549,21985270,23338831,16886309,21222256,20173902,23840716,25289250,26602299,23706040,26261643,301.2057,283.2051,109.1018,191.1428,67.0551,137.0962,119.0861,107.086,81.0707,95.0867,135.0806,,,,,,,,,,,,,,,,,,,
101,299.1851,7.43,unknown,,,,,,,,,28701584,27950196,29588335,28541877,29236459,28588245,30315081,28274317,29061144,28811194,14748378,14438150,14249372,11872092,14950819,12979670,14762013,12178804,16344162,15109933,8590980,13550768,10620279,13877264,15055458,15345857,14853343,12707317,14205220,14525249,39303989,39224474,44205257,28808549,32065551,38440320,37029513,35234929,41524636,42350054,40745507,42637575,36800509,47839511,44985288,42672152,45349118,44182086,45531683,48050996,69.0707,143.07016,281.17459,263.16431,79.05487,81.07067,97.06523,123.08074,153.09099,119.08575,137.09602,93.07053,161.0809,217.15863,165.09079,245.15244,125.09623,95.08603,67.05508,81.03417,,,,,,,,,,
102,306.0968,5.24,Ascorbigen,C15H15NO6,305.0894,306.0972,1.35,97.8,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Heteropolycyclic Compounds,163026130,164023932,169563794,139873917,138299752,139450931,154464009,148683810,154903487,153707264,15135843,14048760,13963554,11615783,12467882,11372862,11789131,12563651,12406398,11290282,4672413,8450781,6562794,5638475,6182657,7039688,5996979,6016732,5586182,5554793,87790691,78472777,57564310,97822307,85384344,35454531,110713042,67789302,84001542,137249950,115389271,109727557,60949324,56768222,42480159,90257477,60338804,147409812,50958362,67510645,130.06525,306.09674,,,,,,,,,,,,,,,,,,,,,,,,,,,,
103,305.1452,0.91,unknown,,,,,,,,,476611,501263,771542,568960,529145,503593,563612,491489,427918,603616,106499261,111963254,116568528,103504855,105965481,103072862,109677780,99127517,102867506,108286170,113090891,135253552,115978616,133621551,125407543,130701373,118254099,115292876,125775209,117070465,93880863,92094299,91957181,88895540,88361057,90004876,87927612,87154010,90166480,86997554,118346485,105810175,92241437,111580997,101832445,107021705,110860716,113819660,109564490,106646029,200.09145,130.09746,70.06581,305.14484,60.05642,175.11876,72.08146,174.03847,287.13437,112.05077,158.09221,116.07079,228.08617,130.04985,156.10173,136.06165,185.0919,181.09694,114.10274,132.08406,,,,,,,,,,
104,307.1898,9.85,5'-Carboxy-gamma-chromanol,C18H26O4,306.1826,307.1904,1.91,95.73,"QI theoretical fragmentation (HMDB, Chemspider)",,Aromatic Heteropolycyclic Compounds,336013702,346351267,367517417,302076434,295139543,303331541,319176588,313442652,319138189,349387069,9823754,10450598,11745424,11928473,13327292,10520521,14264443,11630652,12495419,14150360,19667179,24978607,19668338,22672598,23897262,20361754,22922107,26002983,33592567,21760376,213057912,206578162,337918517,176930206,192416603,189213147,245821064,170440656,172701289,150894849,229033138,274222484,218636552,211855528,222506937,269387762,248123844,378057149,276969370,324988938,289.17963,159.08044,79.05497,271.16922,67.05507,57.0344,107.08599,135.08054,81.0706,55.05514,233.15356,125.09621,117.07019,163.07533,253.15875,215.14383,95.04974,131.08546,121.06516,153.09047,,,,,,,,,,
105,309.2057,9.72,Corchorifatty acid A,C18H28O4,308.1982,309.206,1.09,96.26,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,993531653,1010087872,1013623846,961460779,954710670,936521957,956026560,946206737,942566449,967578927,208733448,218706500,214905268,194699414,223208187,206097259,223348545,198464981,234586786,231120310,170783865,232014099,204207334,227483113,247240778,248034820,243235691,202552957,239445217,209543845,741086230,706782112,734447212,611044601,601754349,637984751,700790474,593709680,709987974,800415418,703138502,808594401,609326388,750408586,704026732,700280976,736213099,839848554,791440042,856015709,291.19543,95.04978,85.06557,109.06525,67.05508,135.08057,57.03442,81.07063,273.18515,79.055,93.07051,107.08613,91.05486,119.08598,131.08575,105.07056,217.15909,145.10144,121.10145,95.08604,117.07012,83.04967,55.01879,163.11205,161.09627,143.08591,149.09616,,,
106,309.2055,8.81,unknown,,,,,,,,,523087095,536292959,559709975,534915801,536424379,523035554,580787721,551856988,562855496,562701143,150901952,160984680,165868276,132191290,165012036,143053887,165002309,145188519,174669486,172942365,117265076,178753029,142334553,189249485,203142858,195205747,192425645,161752712,203012308,184944863,492195955,478462805,508452359,374514763,403865452,450114111,480899759,419722318,504932654,522559862,529574746,545087749,453975270,556798459,541231930,503859308,551646491,604320504,592612740,611995270,291.19528,81.07059,97.10174,309.20593,67.05506,79.05496,123.0807,125.09635,83.08619,93.07045,273.18506,163.11169,55.05515,107.08599,95.08613,111.04439,189.11212,69.07066,83.04982,119.0858,,,,,,,,,,
107,311.221,10.03,"(9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid",C18H30O4,310.2139,311.2217,2.2,97.21,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,507000523,504693060,508908537,469740472,473703638,446904691,518129939,499684314,509784788,492459780,485377189,476358547,474224742,406209614,459632994,418452599,420838729,416403871,416334871,434841901,264749703,367795752,321264262,330964343,368411003,361504251,341148458,289309545,352090124,290186554,421043679,419324031,449354082,363238908,408645961,395096520,430615355,382317653,436886252,496354571,419535763,424265256,337990032,378513255,324632823,342579090,377625182,422037853,374070754,400057470,293.21085,275.20056,95.04972,223.13297,311.22153,163.1118,149.09612,107.08607,79.05498,55.05517,83.08618,81.07063,67.05506,93.07047,121.10136,83.0499,97.10177,125.09637,145.10126,131.08574,,,,,,,,,,
108,311.1247,5.39,unknown,,,,,,,,,6390207,6647050,6223132,5970162,6748052,5592610,6721226,6692158,6318690,6734372,20827897,19581133,18071211,17825509,15642797,16241790,15228716,18862294,17821224,19148131,12873998,14883696,14668131,15314823,16582908,16383575,17593371,14374711,12203563,16051315,12873545,12334817,12992782,12759674,13238923,13848447,9642701,13385700,13025660,12580125,15407882,17117692,16716657,15804343,17505824,13820074,15613709,14138241,16304786,14164802,160.07579,152.05661,130.06516,132.08086,148.07573,145.05196,158.07152,117.05758,103.05508,153.04114,153.21277,153.20244,107.04956,118.84582,86.09689,295.1257,96.01486,79.3931,93.44051,120.08136,,,,,,,,,,
109,311.2575,11.2,Avocadene 1-acetate,C19H36O4,328.2608,311.2581,1.84,95.82,"QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,31286359.45,33207427.82,31475288.15,31169590.43,31846881.04,29704603.11,30297211.81,29799461.15,30300915.34,31148849.32,8350258.545,8085708.819,7731856.171,6679035.964,9369908.553,7388361.896,8798050.557,7908079.855,9198591.923,7850234.949,5083393.887,7263661.75,6268062.105,7180726.481,7535604.761,7920774.315,6974696.718,6461578.27,9246446.845,6616479.406,33550500.48,35231289.6,22663706.71,27745995.93,31977584.09,30330109.42,33967549.58,27797862.95,33471404.16,26604574.37,33193246.19,33855553.01,27446922.11,33517291.98,32950448.97,35611715.47,34944755.09,37091922.76,32984922.7,37025803.28,311.25816,55.05515,57.03442,69.07072,83.08632,97.10185,111.11731,,,,,,,,,,,,,,,,,,,,,,,
110,313.2368,10.69,(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid,C18H32O4,312.2295,313.2373,1.71,93.75,"QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,10414530,10788559,9554557,10229675,10767901,10048674,8628910,10502066,10467820,10041493,4608702,5609084,5374832,5464445,6055339,6225275,6986015,7005081,6300586,6916540,6569931,6165417,6866452,6686946,6912573,7477358,6547785,6047290,6450929,6209279,9568845,8012658,8872247,8715229,8861688,8204006,9061012,8547932,4006389,5232689,4812510,5835705,5068172,5038295,5380645,5831741,6803016,6640957,6494449,6736167,295.22714,277.21634,67.05508,93.07053,69.07071,81.07062,95.08614,109.10165,139.11165,55.05515,79.05503,107.08607,97.10172,121.10168,55.01874,83.08639,119.08604,123.08056,125.09631,135.1169,91.05476,105.07034,83.04981,137.09608,133.10139,189.11177,95.04977,249.22139,151.11165,97.06527
111,316.2842,10.4,Dehydrophytosphingosine,C18H37NO3,315.2768,316.2846,1.33,96.95,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,278679001,287777649,285159362,233190643,234592474,224803797,195543378,191912014,192077808,255674585,489656211,440005232,461996810,353930197,468834382,471517947,550407048,494441450,572520722,575775507,284545339,344904473,350875127,304782696,345149830,349861168,381054286,285873631,300119385,353180082,322722086,336809433,136932492,275681425,298875685,333645325,304599139,291825330,258486462,291518536,261082804,293104684,286217302,284495050,276219855,280764094,320790347,318816071,274007615,254756199,60.04529,316.28424,298.27407,280.26323,,,,,,,,,,,,,,,,,,,,,,,,,,
112,314.1237,9.53,unknown,,,,,,,,,78422663,79698446,81431285,81228110,82661481,81214835,95563558,90843550,90746752,86723138,15373121,17200135,17322815,13226560,16498329,14282356,16537812,15462533,16450256,15453880,17625132,25172231,19310168,21136233,21800863,21132009,20185599,19415566,19358211,17306288,24445521,26894250,19848114,21221352,21420044,21579150,19699471,23043924,21899086,21713011,31489848,21935455,17283698,23662404,20311007,22008560,24736633,25770987,26131539,23025802,114.03746,71.991,55.0552,153.2714,314.12422,,,,,,,,,,,,,,,,,,,,,,,,,
113,317.2105,10.14,Phytocassane D,C20H28O3,316.2033,317.2111,1.96,96.22,"QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,53222477,54585887,54118961,57904672,59732036,56189017,58104567,56563672,57508998,58027096,31942943,33291336,30819868,26397988,30620069,27540088,31819711,28648047,32840654,30657850,23566606,30832320,25402435,28671513,31013674,31978540,29897205,25185519,31170313,29716744,54576256,58560228,52332282,49249850,50871019,54902865,54777105,52256743,49928290,50998184,58662088,57853905,47858166,58801689,53510625,58324446,61862076,63281030,60386695,65302560,317.21085,137.09612,67.05502,107.08593,119.08578,189.12756,81.0706,207.13786,123.08067,109.06517,105.07045,299.20016,135.08018,121.10149,161.09599,133.10114,79.05492,121.06477,243.13794,81.03413,149.09608,237.14841,,,,,,,,
114,321.2054,7.99,Oryzalide B,C19H28O4,320.1982,321.206,1.98,96.3,"QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,615659054,615853990,634530073,560818494,574352311,575463266,607494400,581334915,586049426,616607714,55493984,57349126,61909070,50279573,60003050,52325842,54940229,53962655,51858604,57049147,80241386,106664358,92944502,99403513,100534071,91637442,93378306,82978304,104756013,75421131,623023298,623440471,623246520,529213608,573725413,587403387,605124752,535368988,604486030,606739096,798418562,829707665,699352129,811560694,715073153,684655782,743157820,836651270,782847868,773202023,321.20565,79.05496,93.07039,145.10102,247.16929,91.05488,163.1115,131.08569,265.18002,107.08604,109.0652,149.09623,133.10131,57.03442,,,,,,,,,,,,,,,,
115,321.167,7.42,unknown,,,,,,,,,32602213,31151483,31979445,31728461,33133417,31576899,32702749,31215816,32283446,31909070,27933792,27622356,26239653,22171287,27139374,23487458,26612255,21750506,28381399,25524937,11993059,18419196,15165254,19940900,20453486,20915730,20343555,17210890,20268725,19751662,43075950,44537509,45390223,34263331,37747915,43704664,41109531,40947758,50225585,50442033,44877121,46125941,43419754,49145231,48562320,46814052,50042661,45311331,47767411,47254308,321.20578,79.05505,145.10129,81.07062,163.11176,247.16896,93.0703,265.18063,105.07034,69.07079,131.08546,91.05462,321.16666,107.08605,149.09607,67.05511,133.10144,57.03442,135.11673,119.08569,,,,,,,,,,
116,321.2421,11.33,"14,15-DiHETrE",C20H34O4,338.2452,321.2424,1,96.07,"QI theoretical fragmentation (HMDB, Chemspider)",arachidonic acid metabolism,Lipids,76517499,74794363,68960060,77452068,71528969,75250259,72455474,83485243,78319362,76228571,48389688,64740280,61943277,68439701,72720115,75691331,86200411,81397445,84297142,85722731,82632235,73464212,80721631,80476327,77514849,84340741,79694707,76065635,83589317,82543179,71653486,61703398,73425515,57220287,66841343,67805638,64074390,60078555,28663363,34769953,34569480,35517129,43630767,40599604,43386020,46867731,47693718,45280107,48563731,48109080,303.23181,321.24225,93.0705,95.08624,105.07053,133.10152,285.2211,119.08596,91.05477,131.08554,145.10133,123.08071,109.10156,79.05508,151.11172,247.16888,83.08636,109.06529,95.04954,179.14369,121.06513,275.23669,,,,,,,,
117,322.2736,11.5,Alpha-Linolenoyl ethanolamide,C20H35NO2,321.2662,322.2741,1.41,95.99,"High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,26218294,22587978,27497504,23208383,21863037,25816000,22329528,23441618,24455203,25767134,66011813,52803410,48222733,41700188,49479922,58843584,40027356,57226207,61077345,49768616,42533101,47133720,40425486,51550747,51301938,53546839,49266046,42425062,53521965,47498894,30820579,33760590,29870134,24295553,36096993,39636985,25259359,34155234,28656399,32296606,35498418,26522363,38918849,36502862,29022899,28631191,36805689,24933266,27641607,28079537,62.06094,322.27408,81.07063,67.05509,93.07051,79.05504,107.08595,121.10155,91.05476,69.07065,135.11719,304.2641,243.21039,105.07037,261.22073,55.05517,131.08592,149.13223,305.24704,,,,,,,,,,,
118,327.2162,8.81,"2,3-Dinor-8-iso prostaglandin F2alpha",C18H30O5,326.2088,327.2166,1.22,96.13,High resolution MS/MS spectra (METLIN),arachidonic acid metabolism,Lipids,177776491,181203151,190429849,178220449,178382846,172971117,191729885,183890131,185246841,186004036,57172789,58402802,60070154,48385810,60437542,51093913,60004802,51422991,63269351,62713717,42020942,63847378,50694717,66876313,72379012,68675412,68650994,58359029,72323156,65911178,179854080,173434584,181970103,135730816,145234724,160299145,172296937,147529107,176353760,181315917,182578074,190905934,158728990,192444495,184454333,172207071,188580274,204186236,199325266,203806222,291.19534,309.20563,97.10172,81.07059,125.09634,189.11223,83.0862,123.08066,55.05513,67.05508,107.08611,79.0549,93.07043,95.08601,273.18524,163.11163,69.07067,95.04971,111.04451,83.04964,,,,,,,,,,
119,325.2005,9.82,unkown,,,,,,,,,62185779,65108285,64070351,60388127,62623579,61478751,62078910,61631754,62390899,63366625,18975960,18294990,18223775,16550749,19158536,16488959,17752926,16021482,19510372,19635340,13836836,18757439,17150116,19400102,20991487,20206194,20202200,17888433,21940819,18257877,48086158,46830076,48044680,41027967,42670793,45497807,49078796,43317003,51845511,57212809,47589893,53641077,43480066,52738913,48290112,45840501,47681126,57359999,53545561,57159756,81.07058,67.05502,79.05495,93.07047,95.08607,91.05476,289.17911,107.08597,105.07024,291.19531,131.08574,119.0856,215.1792,121.10122,233.18962,135.11687,133.1011,109.10155,97.0653,307.19003,,,,,,,,,,
120,334.1548,6.6,Tryptophyl-Phenylalanine,C20H21N3O3,351.1577,334.155,0.61,,High resolution MS/MS spectra (METLIN),dipeptides,Peptides,5089486,5003105,5416393,5311527,5651908,5452226,5408121,5098568,5628557,6192529,14074862,14637044,15513206,14672727,13457933,13297288,12415051,12899000,13915928,15072130,9298946,11636770,8811262,13690180,12620885,12033862,13620402,11449379,12738536,10830717,6319530,6325006,9872810,5067507,6993573,8326078,4732418,5979176,6769772,6487772,8941240,10309035,10223546,12391716,13452386,8166969,10145858,7590728,13377626,11017202,130.06512,144.08064,188.07042,127.03903,131.06839,81.0341,114.09158,,,,,,,,,,,,,,,,,,,,,,,
121,328.2477,10.41,unknown,,,,,,,,,1429036047,1458426817,1436453375,1255101799,1287513536,1201321922,1408229832,1387768578,1399430325,1389506241,714271484,707791257,727747520,573192813,682920561,578507159,655575267,608802185,586041628,616425162,482549804,655732353,577862333,602190903,692882876,621238982,606747324,513211596,652926395,506077417,1176767766,1130258439,1189660785,1036387835,1074409111,988123520,1243648341,1037922128,1240586239,1389628622,1177583691,1095864196,835405467,1079007076,926139900,917803038,1003049669,1167465233,1036983415,999715500,275.2005,81.07057,293.21082,67.05503,93.07044,95.08605,79.05496,105.07032,109.06517,91.05478,328.3569,119.08575,69.0707,147.11687,133.10135,107.08601,131.0856,83.08633,109.10165,145.10121,,,,,,,,,,
122,335.2186,10.77,"9,10-DiHODE",C18H32O4,312.2295,335.2193,2.03,95.41,"QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,99657439,110378343,100128985,88615156,91544520,81772131,100680458,101617070,108217444,95372451,65807197,64170605,62909156,53172862,60499409,57824213,58408170,57301909,51188212,53595752,38738580,44752511,44909463,45510306,50418421,43553391,44972784,36184983,45762712,38373529,103860434,102311277,100027334,92877818,104677151,91390573,110038633,92113220,115534822,131337125,122022694,121187949,82549503,102306395,94612770,92657263,105950451,108611300,103674902,94416212,335.21953,67.05513,81.07057,93.07039,95.08622,79.055,121.10134,107.08609,105.07033,91.05486,109.10164,69.07073,133.10149,119.08544,135.11715,57.03446,55.05524,147.11692,149.13261,261.22124,,,,,,,,,,
123,347.1825,9.52,Cibaric acid,C18H28O5,324.1931,347.1829,1.14,95.27,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,40205164,42037234,40954978,38731288,40618889,38523800,42075736,41782862,42060620,40233369,25717647,25944269,25173582,20146348,23624410,19905947,22511478,18701658,21840150,21133481,11276971,16536258,14360299,16713474,17924695,17281877,17118118,13834100,17739549,15439185,35606448,36179362,34832315,29997284,32921501,32028472,35280859,32160587,45604670,47761332,38777366,39146503,30927691,38058041,34818420,31302142,35576747,37802212,38102547,38925734,347.1835,289.182,307.1901,325.1985,261.1854,97.0653,,,,,,,,,,,,,,,,,,,,,,,,
124,335.2431,12.82,unknown,,,,,,,,,29894287,26401664,45448587,41182708,39223001,37737140,41031151,34977118,40712992,36738299,15214600,11722652,13884066,10343764,13434399,13538004,16744046,12252353,12681277,16435307,16799566,23142594,21337977,16042945,22417663,25126788,22091504,28161625,19981155,28317444,25922377,22823670,33167095,19529351,27622838,26439435,23836054,19755972,30345883,36726082,30563009,35929591,29888915,51907064,34996007,26193883,36017123,34561201,41096464,54901869,199.04522,174.97239,57.07079,255.10829,335.2427,158.97768,279.18023,183.05045,295.17527,239.1128,153.2801,142.9827,156.96211,215.0392,153.32284,274.09161,156.99799,240.18787,121.16141,161.9752,,,,,,,,,,
125,336.2528,9.63,unknown,,,,,,,,,28771896,28671046,30242599,28220280,28165551,27077055,29061655,28414174,28775444,29089213,5448496,5440417,5407531,4908808,5463276,4735080,5133627,5024450,5247813,5357105,5413605,7616259,6103910,7006202,7709476,7398613,7390453,6759062,7040055,6476510,51959216,52447635,53806757,42210263,46522350,48209671,49203094,41786077,54148101,57682184,72654372,75118477,67293828,66578053,63251007,68650572,74025479,80499084,70361007,70873218,62.06081,318.2421,275.2002,319.24536,131.08553,95.08595,93.0704,81.07047,133.10107,145.10092,147.11659,107.08582,121.10128,336.25177,257.18954,69.07054,149.09593,105.07019,159.11662,173.13229,,,,,,,,,,
126,339.2161,7.99,unknown,,,,,,,,,604509690,607368367,646644930,543305102,560840647,563705517,581988555,581655618,577955713,627301775,64596948,58478186,67158082,52411000,63570396,54447717,59170274,57656526,56285435,59848206,90793079,117690009,108322635,110460199,111962195,97682989,102329910,90516183,117467271,83486908,651800084,661073957,645736806,573134542,611334780,629243895,627087669,561442866,638095116,631751047,806651367,852262312,746589739,826098865,730788175,681749210,753953850,818439398,771569050,763589449,339.21625,321.20581,81.07058,247.16922,145.10121,163.11172,93.07053,265.17978,149.09621,79.05495,91.05479,105.07036,131.08557,119.08582,69.07064,67.05508,95.08605,121.10147,133.10129,219.17455,,,,,,,,,,
127,340.2116,6.6,unknown,,,,,,,,,740102,677151,723128,656838,723917,694871,756805,735318,736670,793579,251257,260609,207531,186143,231111,204721,200989,225606,248048,254393,19358719,27708698,22188553,25999805,27691010,26061565,25099617,23416712,26228043,23567191,35218068,38542929,40011380,29475996,34740364,35305229,34619665,34509108,37414111,38345839,14802241,14194725,12126711,17398338,14600005,12705117,15247128,14479333,14634648,15616922,86.09715,149.09621,167.1069,191.10651,209.11713,340.21176,131.08577,107.0862,322.19904,132.10181,93.07051,130.04982,105.07039,151.11209,79.055,84.04499,69.07065,276.19559,121.1015,163.1115,,,,,,,,,,
128,342.1914,10.17,unknown,,,,,,,,,12579430,12453152,13414999,11462178,11686603,11172017,10789698,10360769,10560722,12042154,86372731,95805370,87793570,70224674,83324207,73667373,83993979,73395755,75788502,85773768,46313699,59607725,54495680,55640726,62740895,54718373,57612656,47015348,61457140,57092370,24453103,26903955,12837259,25194096,26003953,27912959,27570963,30572144,18435995,21135364,21017576,19645089,17519246,26544982,24990385,18976771,22538085,22373260,24046479,21229995,342.19183,61.01154,69.0707,170.09981,107.08598,79.05501,137.11998,114.03754,55.05521,108.08113,81.07062,173.09976,122.09682,125.09616,128.05333,67.05513,87.02699,102.03778,109.1015,100.02213,,,,,,,,,,
129,342.2119,5.1,unknown ,,,,,,,,,52992474,53606286,56422939,51575798,56032935,53860627,58348912,56453693,56227353,55589472,34239629,36031812,38500080,30545988,33791619,29135159,30922985,29471560,31937956,31684091,16014856,23907963,19297014,22747168,25955594,23289650,21727056,19582354,24046004,20140337,42813093,45445812,45181718,34264927,37525590,42404063,39040377,39304907,48871897,44997348,68447716,63184813,54535353,64596776,60297653,57779845,64122187,63802977,64318554,61871542,163.13294,89.0604,107.07075,85.0291,101.0966,57.07077,70.06593,55.05514,97.02891,114.09161,69.03425,86.09704,83.08624,342.10901,127.0389,153.29358,109.02883,84.08171,145.04924,229.15506,,,,,,,,,,
130,346.2581,8.02,unknown ,,,,,,,,,373001845,371345117,381510599,328245569,343430991,334354973,395207571,391384853,384429389,376992266,1197525236,1151636984,1178545005,1007300622,1146627400,1032484591,1025238711,1081205848,1068627735,1127036956,576936882,835749176,730601897,772816694,841133271,824846424,753250742,658072315,795187566,741752980,329701509,329599595,375180660,256178739,321089897,355389974,329466063,314321007,369099633,385999423,357930142,357431116,360889655,341817985,328199812,286055337,329449428,324732981,339484253,336216835,275.20056,81.07056,67.05505,173.11726,109.10161,107.08597,195.13811,93.07047,79.05495,213.14838,95.08607,69.07069,133.10127,83.0862,97.10166,91.05482,105.07029,293.2106,149.13257,155.10672,,,,,,,,,,
131,349.2368,8.54,Tetrahydrocortisol,C21H34O5,366.2401,349.2373,1.53,95.42,"QI theoretical fragmentation (HMDB, Chemspider)",sterol lipids,,39337645,40430139,41949175,33511302,33597518,34200373,31875382,31036379,30776053,36503084,4545541,5341579,5427129,4534847,4648281,4277670,4531630,4545126,4488983,4720156,11245690,13050861,10102773,11743044,9917653,9381131,8308664,10147751,12016097,9830774,62941876,62017624,67227220,63685174,71462523,60517375,81577343,55344858,66090215,63049574,109277833,141021892,124474874,129736541,123075337,118958655,112238773,140218471,108120829,139433627,81.07051,275.20023,349.2368,367.2472,133.10117,93.0704,95.08601,109.10149,107.08585,105.07025,145.10103,147.11671,79.05487,131.08551,121.10131,159.1167,57.03432,121.06497,257.18976,,,,,,,,,,,
132,351.2134,8.03,"2,3-Dinor-8-iso prostaglandin F1alpha",C18H32O5,328.2244,351.2142,2.26,,QI theoretical fragmentation (Chemspider),arachidonic acid metabolism,Lipids,75737252,74137835,76098478,65151686,68492069,66383941,78181710,76544930,76040644,75114212,343297319,330163893,329372261,291770435,323255725,301689102,293948471,316197789,311998561,318505801,177367879,253346177,225447688,243822386,265774793,269520391,240550380,213044336,249492571,247199029,70512041,72581946,81651044,57343951,73642601,81369093,72748387,73034871,87076275,97729776,83102803,84363563,90039349,79729613,79942840,67294904,79392600,75490276,79660677,77446949,351.2141,173.1172,81.0706,293.2111,213.1483,195.1373,155.1064,125.0963,69.0706,55.0551,,,,,,,,,,,,,,,,,,,,
133,364.1865,3.93,Phe Pro Thr,C18H25N3O5,363.1789,364.1867,0.54,95.44,High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (Chemspider),tripeptides,,30861020,32024900,32941604,27825564,28549035,28521224,25755104,24195304,24618441,28886929,62261068,63072714,64743916,54679871,60323970,53275869,52949756,54537648,58616479,58460830,22953398,34516848,28534176,35021545,39965184,38820356,37444995,31522170,34885371,35572634,38341889,38602406,41931403,30485215,35070107,35572299,37319235,40247738,38262790,40834945,41236552,39246207,30677717,43092596,44600349,39394507,41954764,49322980,50299559,48685055,70.06593,217.1173,120.08095,364.18587,245.12855,346.17509,,,,,,,,,,,,,,,,,,,,,,,,
134,266.1235,7.93,D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,C10H19NO7,265.1156,266.1234,0.12,95.19,"QI theoretical fragmentation (HMDB, Chemspider)",,Carbohydrates and Carbohydrate Conjugates,11666.11136,10329.39291,8473.657528,9422.746849,12390.96217,9930.526014,14040.56819,11337.21385,14429.93533,15319.79008,50,50,50,50,50,50,50,50,50,50,50,1325.56784,387.7213432,867.6136182,3042.332888,3565.810653,9926.01959,7708.330146,3159.394653,1374.12729,4954.018621,3439.760906,2329.853756,4623.418062,2892.483533,3006.834734,3035.392088,3849.696303,2356.636338,4876.015448,5215.919043,3065.559677,1186.299733,3727.791861,1871.256984,2128.378869,1914.791341,3295.637225,6006.893419,793.294509,234.0977,266.1236,,,,,,,,,,,,,,,,,,,,,,,,,,,,
135,351.2137,7.95,unknown,,,,,,,,,73528552,71971337,73661871,63371692,66539172,64446780,76077445,74282369,73854530,72738826,339892986,327454126,326630239,289947755,320874500,299620350,291852623,314453233,309783224,316327148,176217564,251234612,223698447,241570764,263562146,267459829,238493662,211456957,247246196,245209769,68352163,70477449,79147325,55353000,71433467,78937669,70191161,71186633,84398543,94371856,79878694,80619439,86294458,76425256,76631492,64543136,76088909,72535596,76402477,74259181,351.2137,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
136,355.211,6.14,unknown,,,,,,,,,54174449,55232309,54920021,60242798,61223826,61982016,61073793,55749882,57360359,57591357,10692422,11753838,11295537,9027747,10536086,9749775,10107653,10141684,10676986,9940688,11039416,16212061,12430351,15855583,16205772,16217073,14552863,12445132,14340701,12429394,68925224,68007951,69824647,55852190,54779326,65311425,59237303,59027196,60560544,53242116,75231713,75351423,57538107,83140936,74358496,62783634,69078815,68223088,77226299,76700398,355.21158,69.07076,81.07061,79.05499,107.08601,143.0704,93.0705,123.08064,91.05477,153.09102,119.08573,125.09631,95.08621,67.05511,337.20148,137.09604,263.16397,245.15375,97.06528,165.09096,,,,,,,,,,
137,367.2466,9.15,Cortolone,C21H34O5,366.2401,367.2479,3.54,90.58,"Insilico predicted spectra (METLIN); QI theoretical fragmentation (HMDB, Chemspider)",sterol lipids,Lipids,7390624.606,6837042.101,7552261.995,6221897.706,6229136.552,6310881.924,7766957.918,7449741.136,7331948.016,7678530.04,2322713.453,1759456.896,2104314.846,1576653.715,2235430.952,1587332.739,1950359.33,1933625.781,1756844.779,1802341.577,2930367.039,3547569.942,4434433.788,3470673.445,3693343.549,3554904.667,3849911.885,3397683.292,4133670.227,2195611.263,9039551.105,9272493.679,11713889.58,6935558.02,8478072.854,8294212.288,12408133.02,11926991.02,8555799.922,10134952.55,11189361.63,13245033.87,10265017.43,11641161.99,9932933.155,9054278.028,8554559.88,11580578.86,11176767.27,11637877.84,81.0706,367.2474,275.2007,349.2372,257.1903,247.2051,79.055,93.0704,107.0859,121.1013,,,,,,,,,,,,,,,,,,,,
138,367.1901,6.52,unknown,,,,,,,,,19408411,19304607,21180391,14396284,14722107,12557798,13990938,13515674,15133034,21532252,99885283,90743756,92956665,90040524,92279141,85331456,94248796,76155595,94630745,104470339,12262617,14640572,17327545,11874451,16239183,15822552,15654561,14410260,17176485,17725946,7099075,7631855,7554398,4233988,7079269,8068110,6763198,5875695,6228687,6493105,3013532,2828372,3776014,3388305,3385850,2546021,2666632,2200679,2515815,2747288,55.05505,56.92295,61.01161,69.0707,83.36201,115.62324,130.06548,153.30223,159.11989,176.14696,284.65643,,,,,,,,,,,,,,,,,,,
139,375.2234,1.58,Asp Lys Ile,C16H30N4O6,374.216,375.2238,1.1,94.97,High resolution MS/MS spectra (METLIN); QI theoretical fragmentation (Chemspider),tripeptides,,21323615,21117482,23904763,21415022,21941223,22229644,24099169,21650831,22917808,23306625,16822954,18734607,22773971,16697016,18475989,16290315,16404214,16953347,18295513,18805149,4194654,8568359,6525854,7776456,10080993,8618457,8617323,7219859,8501206,8943692,16944150,17395883,20689350,15265288,13854594,15940071,16706391,16941175,18221848,22012330,18669946,16931990,11761834,17244659,16350619,16764831,17908713,23280751,21339664,21344291,129.10254,84.08157,375.22389,226.11861,209.09197,86.09718,244.12925,84.0452,184.10827,88.04007,260.19714,,,,,,,,,,,,,,,,,,,
140,383.2425,8.19,Sarcostin,C21H34O6,382.235,383.2428,0.82,,Insilico predicted spectra (METLIN),sterol lipids,,37111139,36723453,38703508,35311663,36790265,36732020,36239217,34437613,33622645,37650800,4937071,4937206,5154577,5301557,6064682,4908899,6185590,5390097,6732169,7060702,5845186,8496590,6098985,8279976,8558318,8206738,8835046,8566527,10885598,8166166,36639552,34728779,50199333,28809656,30163225,32229359,38790296,31331493,31852940,28185388,40758022,49514916,35989222,44559859,48730311,42135466,39057079,52533434,48051894,58882912,81.07067,291.19531,383.24258,79.05492,365.23242,67.05507,123.08082,107.08604,97.10178,273.18536,125.0963,95.04985,95.08629,93.07059,189.11287,55.05518,111.0445,91.0547,119.08566,105.07049,,,,,,,,,,
141,370.1863,10.81,unknown,,,,,,,,,14483238,15647896,14004455,16379049,15661109,13968196,17583158,18022806,18097174,15143991,38624131,40643008,36432763,29010686,36456890,33588962,36387905,33161693,37005961,35205211,30487647,32942958,29600476,31935629,32451630,34118371,31796016,27179862,32022764,31994691,20675701,23163897,12072364,20290798,20159155,19591098,20292085,22299184,20688506,20592259,21836507,17296874,13329086,17104529,16163256,15528322,18136701,15623625,19378749,16568786,370.18674,89.00619,170.09975,69.07067,117.00088,201.09453,61.01151,107.08604,79.05491,137.1201,114.03767,55.05517,67.05513,108.08141,183.08357,122.09669,141.03667,135.08047,297.1889,97.029,,,,,,,,,,
142,396.273,7.52,Prostaglandin E2 ethanolamide,C22H37NO5,395.2666,396.2744,3.66,94.45,"QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,171059.1292,271731.2028,178601.4288,113990.5018,213895.1783,116904.0957,190617.3587,109583.3324,140040.5728,250655.5311,11832.8168,12979.47926,39702.73621,29390.35252,55875.18084,52701.21388,31204.83592,51367.58255,32792.34147,81599.69836,22789.68566,15372.89338,44820.69097,38013.64524,18544.29975,29483.18912,35170.09892,76712.49048,62158.22034,25904.55982,165860.4684,124528.1224,98158.21788,106788.8811,63722.82991,135676.8542,118736.2668,75725.34084,191575.2158,195816.9838,180245.2742,267132.0133,171544.3879,61216.91871,126967.8954,221818.9073,177315.5099,349072.2105,319808.6663,355580.8341,254.17514,396.27457,70.06596,236.16399,226.18036,83.07372,154.08658,153.25607,326.1958,93.07043,188.6779,101.67876,408.89597,119.0852,229.60841,84.0815,237.24306,71.05025,,,,,,,,,,,,
143,465.2602,11.13,PG(16:1(9Z)/0:0),C22H43O9P,482.2639,465.2612,2.11,94.71,High resolution MS/MS spectra (METLIN),,,23698198,25711398,23867796,25574930,26020015,23901131,27793323,25974514,27935160,26131334,4964895,4711553,4595715,4178795,4867956,3523516,5283561,4003396,5052789,4142532,2918408,4073890,3413922,4461754,4459856,4662744,4304251,3863537,5898933,3998871,20575951,22396407,16276761,17264368,20555467,19223352,22314256,18020094,21307134,18847958,22636575,23126656,18390680,22424823,21743110,25220835,24637491,26328321,23545473,26412031,311.25806,98.98472,155.01036,447.25082,83.08625,69.07069,97.10179,55.05524,237.22177,71.08648,57.07094,107.08582,73.02918,81.07069,57.03446,153.28157,121.10132,135.11696,95.0862,55.01886,,,,,,,,,,
144,388.2539,4.25,unknown,,,,,,,,,4426856,9008098,8086443,5685375,4529474,7788830,8114385,6686899,7846556,10914591,9742000,8765990,9871108,6589639,10871737,9064439,6224238,7908230,10859697,10248390,33548251,44781195,37196550,41307269,42327935,47396377,41115062,43897341,43844294,42162592,45782213,45968383,59220435,43322412,45890153,45226094,44029599,51304999,48791797,43332487,95365066,93527942,85256022,99554908,88126645,84244447,91352978,93592758,91579666,91832587,89.06036,371.22739,133.08604,177.11211,87.04498,327.20038,283.17407,153.20808,221.13805,388.25055,107.07064,70.06615,392.10672,227.37704,208.67606,86.09686,169.29059,190.98717,92.63604,72.08156,,,,,,,,,,
145,467.1884,9.35,1-Isothiocyanato-8-(methylsulfinyl)octane,C10H19ONS2,233.0903,467.1889,1.04,97.39,QI theoretical fragmentation (Chemspider),glucosinolates metabolism,,638852765.3,664571296.4,707791332.2,642768523.9,648688442.4,647642953.9,685033654.4,667130830,682142598.6,690614445.6,2006125317,1937182068,1952879650,1688136099,1806553187,1597438800,1592338715,1735838020,1626432711,1768740890,1071830311,1334071452,1310366973,1289944732,1351330470,1344106547,1250439114,1142043600,1280950980,1162466069,1308359762,1330718334,1377450711,1127561707,1258095123,1383731098,1180020001,1226465617,1349316966,1335907911,1389171463,1297436422,1309347684,1464548254,1435934144,1180700122,1380306531,1163831479,1447066178,1339552525,234.09779,69.07066,170.09972,137.11987,114.03751,161.09943,65.00639,128.05289,108.0812,55.05508,,,,,,,,,,,,,,,,,,,,
146,397.1614,5.74,unknown,,,,,,,,,32673260,34690541,34851566,35601860,37130813,36455799,40592091,40005261,37910675,39965420,102994931,115147631,115278011,126360160,130381288,119796781,126106088,97876691,128997988,132817273,65953804,81357493,75810217,91148882,95746756,88534186,101249701,81762323,109310883,98698701,54445287,53197541,67754771,41321629,55484299,71654248,52370828,61155309,55018648,49641127,62965381,67027486,60022753,87438359,92604562,67529669,77072198,59387455,93055595,83483835,136.06171,268.10381,130.06527,397.16121,148.06173,,,,,,,,,,,,,,,,,,,,,,,,,
147,423.2349,8.18,unknown,,,,,,,,,32694564,31995918,32858925,30243937,31597908,31237469,30047099,27821291,27422133,30775449,12736135,12114038,11851754,12896247,13783407,11516441,14025441,11674877,14360354,14731008,11612105,15765015,12098317,15554241,16692251,15793747,17219559,16796236,19903234,16481057,37202571,34849546,46200423,31242263,31986360,33168296,38460054,32825029,36932344,32771501,38711408,44790259,35706271,41552263,46193808,38392399,36012355,43989849,41355097,50274042,423.2355,153.29467,423.29596,208.6879,294.86043,77.49142,196.77163,114.94697,117.9689,84.1881,,,,,,,,,,,,,,,,,,,,
148,427.172,5.96,unknown,,,,,,,,,39946928,40209985,43430983,43225429,44180138,41414031,49621247,47244548,47280077,47589021,107282890,116419661,114590867,116882387,133226296,124136420,131000485,113572606,150429359,142368279,64351110,81312060,75638090,85179573,89253621,95039060,92266694,83231359,101954244,95984961,87917453,87857101,81081982,63867867,79068591,82424853,80947496,78671713,76330098,78727282,70478915,75981497,68970306,75378859,85121671,78981371,76187504,78541672,78682452,80004157,136.06174,160.07556,268.10376,148.06178,427.17212,,,,,,,,,,,,,,,,,,,,,,,,,
149,432.2799,4.5,unknown,,,,,,,,,3809427,6645394,6630606,5048640,4105361,6612839,7246141,6124146,7111024,9207439,7649614,7631428,8450919,6216447,10011252,8852624,6105094,6994345,11114763,9108359,47776804,61857375,48839451,61214195,59386711,68868233,60043915,61437104,61604037,60763482,67607494,67776165,86520178,60881557,67481598,69351306,61901912,75472812,70264972,63995427,109644554,112528782,99665454,111327257,103870682,93868537,107674258,101888520,109008069,109426686,89.06041,415.25456,133.08616,177.11233,152.05684,432.27936,87.04464,86.09713,70.06589,221.13778,,,,,,,,,,,,,,,,,,,,
150,541.2609,7.79,Blumenol C O-[rhamnosyl-(1->6)-glucoside],C25H42O11,518.2722,541.2619,1.91,97.12,"QI theoretical fragmentation (HMDB, Chemspider)",,Carbohydrates and Carbohydrate Conjugates,310624209,311662585,308831267,285679516,293206235,285228626,340326398,326655854,325353211,314701228,129418874,128717757,137230792,102003402,122474706,108474075,114751206,112817972,96423994,104794085,122703735,153778277,135439417,150683519,153834426,136772329,132910677,111214941,147941969,102149365,286807357,280537888,285299158,273332530,265477452,261363249,300321498,262885867,300408447,306679070,292896880,264410910,205249098,275144686,236357982,211322995,236808104,244695311,263055952,238306571,541.26178,413.17798,379.20862,331.09991,471.18372,259.07913,415.19547,203.05251,201.03731,185.04259,,,,,,,,,,,,,,,,,,,,
151,557.2561,6.14,3-Hydroxy-beta-ionol 3-[glucosyl-(1->6)-glucoside],C25H42O12,534.2671,557.2568,1.34,96.2,"QI theoretical fragmentation (HMDB, Chemspider)",,Lipids,57740183,55826848,54928718,57010292,59540834,58835252,65191780,61683107,63049567,60132936,18182391,19914283,18511581,17087921,19753786,18974862,18055407,16890374,21143178,18442796,13396114,16172362,14428589,16286191,15745747,15559037,16373720,12221629,14298190,14380812,43064358,43456524,38922271,34176656,37261115,37563366,39848807,33515182,45760010,34824241,30377451,31531702,27417012,31070572,29924245,28336523,32077812,27676811,31487018,31162337,557.2561,355.214,237.2007,331.0992,395.2009,84.0811,259.0783,,,,,,,,,,,,,,,,,,,,,,,
152,478.2295,4.18,unknown,,,,,,,,,5386779,5601172,5904219,4732029,4491985,4624445,4964791,4544294,4819404,5312659,15862007,14088143,14492936,13175002,13852444,11918509,11454705,12697504,13851019,16111885,10603235,15694761,14221644,15667004,16075128,14056061,15236223,15095195,17359843,15906173,12356985,11836911,15822941,10009795,11273697,12922525,10636477,13699465,12098389,12221830,15226858,19100256,18219512,20576182,20985484,13426690,14325948,19852732,17176815,20429633,70.06593,217.11795,120.08105,234.12347,130.06517,175.08653,217.09747,172.07584,262.1196,98.02422,359.17017,87.05607,91.05487,199.10745,153.1916,200.06973,189.10217,144.08093,478.22409,84.08136,,,,,,,,,,
153,501.2688,7.98,unknown,,,,,,,,,400811276,400710750,418568060,370222668,384404775,375457867,415805581,403500296,405861701,407552075,35436217,34387951,37287934,30475476,36564326,31175094,33945868,32599078,31057324,34245423,51950764,67568873,59867842,63423816,64499135,57806000,59244715,51265332,65641223,45417578,428770574,429161468,423824342,353217930,386691892,393882374,406181431,353061839,422922893,401155530,514058532,528910349,441228830,508133924,431469748,425429936,466909665,501923038,492442001,469204478,321.20642,339.21594,247.16959,163.11179,265.18005,93.07039,81.07062,145.10106,219.17473,149.09573,201.16412,95.08588,91.0547,105.0703,121.10165,69.07069,131.08531,193.10133,133.101,79.0549,,,,,,,,,,
154,507.2713,10.71,unknown,,,,,,,,,14017119,14390530,14430885,17866427,18120864,16712511,20223083,19380670,20657849,17319143,39124061,44565712,41038218,34326377,39969840,31780953,45615458,38903586,42663939,38697836,17312364,25543423,23176241,25784279,28759884,26234857,26554404,24079142,32333442,23218917,31857983,37324445,29040335,22537254,35508569,37005186,36445992,32118000,33080368,28586641,23415832,19283254,23199632,23755137,24939548,25572123,28524389,25971851,26298886,29402694,335.25766,98.98471,81.07059,67.05505,95.0861,93.07048,79.05495,107.08597,155.01033,91.05481,121.10143,109.10158,105.07037,69.07069,261.22107,135.1169,119.08575,471.24966,133.10118,173.02101,,,,,,,,,,
155,516.3014,4.65,unknown,,,,,,,,,222189,236353,243386,185145,160744,218023,187693,183005,203089,204076,877906,772388,868075,602689,640824,553908,472850,653984,605168,673327,42321177,59606404,45412178,59457535,57158082,62851500,55172835,52266689,58424318,49704098,53887150,53810192,66381198,50659017,50910119,55374371,47855918,60987136,60650613,54197631,80727909,84724412,71977023,78946242,76126219,67054377,77719604,73270286,78890088,74936702,499.27487,89.06036,87.04472,133.08597,99.04456,69.0343,111.04453,83.04982,155.07043,516.3009,125.05991,305.15823,177.11229,72.0816,73.02922,411.22092,261.133,70.06596,131.06987,95.04971,,,,,,,,,,
156,523.251,8.24,unknown,,,,,,,,,206127036,211105844,210708512,186439537,217215592,209654589,224015775,226895445,219351175,220498013,33827211,26760791,27545020,22641847,29225026,26098162,28044973,22243529,27285393,23882849,39602195,50424588,41930436,49116948,53658323,47130888,48311719,43005594,49853427,38104225,184316205,194412848,184263838,176573161,186635653,185387809,179149232,157139289,201214331,188276991,225982050,225704424,216969001,204175418,191977118,208602399,227861042,205861448,209784962,197479110,523.251,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
157,529.3,9.24,unknown,,,,,,,,,19968610,20223028,20252823,17379378,17646400,17995614,18570797,18196785,18762528,20192868,3592767,2851595,3364544,2604033,3425571,2636088,3236983,3055748,3465127,3110342,5505009,6858190,8549780,6433339,6677163,7039307,7509988,6924549,8244470,4870501,34199104,32307892,34244862,21853397,26774414,31074273,38478429,34726406,29893862,33652272,40288558,51258261,46712176,43682691,38653909,38774646,36735728,46480015,42837811,45380052,255.10056,349.23764,275.20065,296.07297,69.07072,529.16504,367.24942,105.0703,81.07069,67.05507,55.05518,95.08614,257.19116,131.08588,133.10129,93.07048,91.05488,109.06507,144.99081,145.10129,,,,,,,,,,
158,532.3474,11.1,unknown,,,,,,,,,28837692,31963690,30753921,34382500,33651716,31321662,35442644,33244047,35768456,36473989,99185700,95508936,111518493,80312435,97941074,88228005,96539909,104272686,105542565,95321623,48334148,70383947,66074987,73644446,76210740,81067240,77775522,62097453,93614369,71754539,43574350,48081214,46282212,29309470,45773018,57692581,48752418,51388341,37307194,44033465,31347999,27981161,40438699,34011454,35395114,33683876,36523732,30915299,37168675,38906110,81.07064,93.07053,261.22144,67.05508,95.08614,121.10147,79.05498,107.08607,109.10165,353.26871,135.11688,131.08559,405.2626,119.08591,105.0703,133.10138,91.05484,387.25266,423.27298,145.10117,,,,,,,,,,
159,536.3063,7.79,unknown,,,,,,,,,371652481,375358205,393178393,346345268,357506752,345089603,452110407,427726116,423833560,402407545,92795288,96664210,108831852,74476805,93998153,78352219,85335364,83346625,67416725,78005211,108601023,144669782,124340656,135274049,138655771,115583237,112668656,91719563,131066807,78369647,399178597,381993256,404563523,360068091,349950523,346198315,418828756,344238071,387605952,371525334,367495860,326948348,220381373,352272214,275945642,230408596,274001068,297606099,322874150,291501466,339.21619,321.20578,81.07053,109.06522,83.08614,121.10144,93.07067,67.05493,247.16927,69.07071,153.2673,79.05515,91.05441,299.06366,107.08593,55.05534,149.09604,119.08553,95.08601,163.11208,,,,,,,,,,
160,569.2915,9.12,Leukotriene F4,C28H44N2O8S,568.2813,569.2891,4.19,,QI theoretical fragmentation (Chemspider),arachidonic acid metabolism,Lipids,39496257,39937900,39446305,33365565,34285119,33496298,40527835,39219551,39513193,38824735,25930273,20385180,23558252,16182202,22867373,16945902,20530279,20277993,19019472,18141164,21692766,26592086,32843037,25740848,27702670,25381321,28086402,23472288,28889298,15678375,54575677,50653301,53419868,39391046,44322766,44428470,59435103,64341925,56804100,59098959,58626012,64716357,50368168,56967641,48455818,42364114,43446560,53222638,51661754,52639629,407.23987,441.20947,449.21341,331.1004,387.16443,153.31224,185.04163,,,,,,,,,,,,,,,,,,,,,,,
161,613.4092,11.32,Melilotoside A,C35H58O7,590.4177,613.4075,2.81,99,"QI theoretical fragmentation (HMDB, Chemspider)",prenol lipids,Lipids,70345054,75011734,69676560,64283448,66662833,58652200,57812966,54202637,55735128,69619771,2859342,2684469,2504933,1842969,2418569,2108264,2659731,1912055,2896883,2414733,2378217,3422026,3254654,3901113,3818114,4013668,4112779,3469344,5280304,3817479,59723370,67475986,31980974,49760468,63920256,50447462,69881590,54181303,56687430,64245612,101183928,118287661,105594896,91667700,91805194,126990801,121457665,148659857,103952450,127874681,275.20041,613.40887,595.40039,321.20551,349.23712,131.08572,81.07063,105.0702,93.07035,145.10106,107.08591,163.1118,121.10139,265.17981,67.0551,247.16902,,,,,,,,,,,,,,
162,560.2333,7.16,unknown,,,,,,,,,12525423,12155081,13276805,11541135,12245973,12137381,12797301,12641199,12586285,12113510,30295077,30456899,32537597,24117168,28521245,23402780,27029173,24895674,27418143,27304361,16120694,22877105,17893743,22366143,22585908,21279912,20570933,17783793,22015910,17979430,18106911,18447342,20377340,14376054,16394419,17796505,16623078,15609439,16615603,15636971,17819924,16591116,13550223,17293753,16567560,14896783,16489156,17524830,17400489,16465545,133.10133,191.14318,137.09639,107.0861,153.25956,127.03904,392.14362,560.2843,315.53522,135.0801,484.47655,100.39921,179.26217,273.26577,105.06988,63.23647,445.32132,153.23332,182.07998,74.12069,,,,,,,,,,
163,575.2514,8.7,unknown,,,,,,,,,29571589,31472328,31618729,27216774,27865100,27501261,27834264,27111904,28014165,29732254,10186657,10338962,11138906,9416762,10924319,9666834,11777846,10040044,11495321,11543582,14002519,19555422,16379140,18649866,20857324,19815943,20009551,19793977,20669221,17872838,59868179,62104920,63292743,45544331,54970737,56507784,58894836,53213403,56939536,65645668,82964279,80195481,82252460,83353525,73027523,82925016,87450606,102188490,88887452,87938068,275.20032,575.25183,349.23599,93.07031,105.07034,133.10135,107.08588,109.02866,145.10117,539.23206,69.03426,95.08604,119.08527,81.03422,153.26768,131.08604,257.18948,293.20972,79.05479,81.07047,,,,,,,,,,
164,596.3093,10.57,unknown,,,,,,,,,14694389,15654245,15520807,16205372,15747977,15191923,19027349,17961618,17352081,17413624,107116106,114436125,110458077,104926670,129368951,106772938,137068883,94486624,128436244,131256767,74451992,101733365,98089667,94906031,105835050,110259005,110669467,109317533,139814604,122465851,41492315,48378009,43853827,29954034,49604510,57174306,49756952,51466206,36605589,46370085,30767393,23720521,37348049,34256517,36985029,34392272,36202571,34211955,38488743,38930668,261.22122,81.07059,353.26849,95.08618,93.07053,67.05505,121.10148,107.08614,243.21053,79.05499,109.10171,135.11703,149.13246,119.0855,131.08566,145.10181,159.11707,335.25793,91.05465,105.07017,,,,,,,,,,
165,692.4052,5.35,unknown,,,,,,,,,148050,150274,218913,114309,114384,64538,122115,137319,70401,95982,50,50,50,50,50,50,50,50,50,50,74535384,111794457,78497693,110076924,108065670,109521104,98467288,94854644,102216362,88224935,102193382,100782113,127329423,98397975,89375743,102135062,93853503,110572322,102390924,96364822,136525074,137856991,119818801,130097731,121450367,112553304,126157409,128919334,130756221,119705127,89.06033,87.04478,133.08612,675.37982,99.04453,69.03439,692.4046,83.04999,111.04437,155.0705,177.11169,70.0661,84.08154,130.06525,125.06031,86.09721,153.21698,131.0705,392.121,120.08151,,,,,,,,,,
166,703.3146,7.44,unknown ,,,,,,,,,20275747,19872638,19969622,16271837,16932716,16283096,19341923,18497646,18657554,18692046,10974258,11574703,11699600,8784010,10496899,8970430,10105455,8427718,8596032,9393712,7607574,12200226,8708963,11169785,11418689,10506607,9795099,8488904,11244201,9084126,19556227,19671280,20280555,20727107,19177326,17494422,22516352,16261218,19982805,22801319,20827730,19930277,13946857,19616982,16876052,16056047,18254273,20303336,18664807,18026204,703.31488,541.2619,575.23102,153.24605,493.15289,365.10532,633.237,421.134,347.09357,613.01074,392.15793,259.08026,379.2113,246.0437,310.34933,167.41953,237.8371,199.01112,72.33266,287.03726,,,,,,,,,,
167,775.462,11.32,unknown ,,,,,,,,,20672907,21731671,20857467,19193478,19395320,17134070,17735444,16695153,16701913,20340316,786188,769959,758015,497650,642934,526573,762012,568984,821905,664997,708047,1057144,958382,1180466,1183683,1168483,1324830,1000222,1416445,1142316,18516205,20569540,10220953,15179205,18430343,14910143,19998820,16081588,17249572,19333569,32060326,36867842,32084100,29323070,29185178,40287567,38488943,45430089,32445116,39271476,613.40949,275.20057,595.39886,321.2053,81.07061,93.07058,145.1012,105.07032,131.08588,91.05502,79.05503,349.2372,67.05511,163.1115,133.10139,149.09622,107.08602,119.08597,247.16923,95.08612,,,,,,,,,,
168,792.4882,11.31,unknown,,,,,,,,,176043032,185766467,169947898,161258442,166529485,144794226,149894588,141374108,144858538,169242487,9381450,9158917,8358165,6090950,7978466,6661733,8181665,6735550,9219050,7333302,7771714,11055876,9921350,12089226,11678284,12827627,12530529,10764430,15418452,11239268,185398244,205415601,98726903,155087682,185030415,149595637,191904455,156411804,174892276,182789104,297930815,332503432,279536014,265902887,255792668,349532136,337843953,395884120,290237984,331416213,613.4104,275.20029,595.3952,349.23642,93.07044,321.2063,153.27019,81.0708,145.10081,119.08594,163.11159,104.40446,629.57581,339.21527,392.17062,131.08528,107.08575,310.74567,507.18817,302.97339,,,,,,,,,,
169,178.0353,5.45,Sulforaphane,C6H11NOS2,177.0277,178.0355,1.25,,High resolution MS/MS spectra (METLIN),glucosinolates metabolism,Aliphatic Acyclic Compounds,79095325.11,78012062.37,73289607.03,77750948.38,83052711.17,80012396.49,80518800.6,82849169.91,81688148.56,78475271.55,41065326.86,44901937.01,41646430.8,43502367,41412305.47,41807994.58,42307195.47,41298847.87,41748273.05,39673275.85,37904111.85,37843036.32,40315478.14,39175322.92,40926623.89,40481309.15,39469084.16,36736110.28,41490464.49,37942221.51,18948075.07,18764057.15,19433254.3,16498122.74,16865211.17,22145647.33,16752245.31,21068278.6,16255020.03,13813994.33,21648913.23,20115565.04,19559920.73,25868321.85,27483799.13,16879403.2,22416083.11,15569341.43,28317216.53,22174632.33,114.0376,178.0349,71.9912,55.0554,119.0523,65.0064,,,,,,,,,,,,,,,,,,,,,,,,
170,206.0668,7.48,1-Isothiocyanato-6-(methylsulfinyl)hexane,C8H15NOS2,205.059,206.0668,0,,Insilico predicted spectra (METLIN),glucosinolates metabolism,Aliphatic Acyclic Compounds,6499799.304,6430142.897,6156375.474,6225367.207,6450322.714,6340780.419,6523451.991,6933037.898,6707924.181,6413404.423,5552298.203,5785208.274,5539239.384,5160863.707,5287844.897,4904835.771,5304587.715,5144542.167,4850100.704,4894818.844,3869802.098,4408122.585,4468461.865,4255842.392,4530182.765,4308459.296,4197888.179,3912285.55,4272984.344,3992542.905,3716377.384,3762170.875,3751685.204,3340831.721,3544857.444,3903742.988,3488510.85,3783845.748,3815120.154,3754477.745,4296139.871,3999862.472,3896893.241,4204825.12,4455177.924,3647242.582,4170392.431,3598361.633,4568742.727,4021835.603,147.0842,55.05515,82.06586,71.991,119.0523,65.0064,206.0668,,,,,,,,,,,,,,,,,,,,,,,
171,220.0824,8.47,1-Isothiocyanato-7-(methylsulfinyl)heptane,C9H17NOS2 ,219.0746,220.0824,0,,Insilico predicted spectra (METLIN),glucosinolates metabolism,Aliphatic Acyclic Compounds,33718886.18,32589656.14,31955349.79,33105432.6,33279204.25,32264228.84,34331679.14,34105943.96,34294168.25,32360036.86,40818040.09,45084002.92,41678267.6,40434137.73,39189066.98,37147125.25,39036395.33,38995647.25,36092104.97,37075166.03,30866160.3,32952159.08,34291952.44,32618973.22,32591862.08,31470567.68,31416082.83,29325583.59,30650513.36,30105961.22,28956400.36,29617593.16,28302811.57,27863584.72,28105771.37,29194669.07,28696719.64,29038169.48,29988522.56,28526552.16,28474664.7,27965615.14,27581359.53,29130950.1,29548545.12,26821981.66,29157487.81,25685587.77,29774222.78,27579849.06,55.05515,62.99081,65.0064,71.99099,105.03735,114.03751,128.05299,133.06822,220.0824,,,,,,,,,,,,,,,,,,,,,
172,388.0735,4.37,Glucobrassicanapin,C12H21NO9S2,387.0652,388.073,1.16,,Insilico predicted spectra (METLIN),glucosinolates metabolism,,647.8127908,69.63353047,327.616008,290.2886945,519.6980627,213.0681166,303.2593215,196.5159599,140.3699461,543.0187696,237.0024571,104.266128,50,79.03920757,84.02932945,50,50,50,50,50,99.19817055,50,69.03036889,50,80.19202481,139.8497728,71.05287889,169.2603842,76.36387379,198.1726377,4562.125982,3701.950372,3939.413032,3876.52053,4126.988923,3775.251152,3766.680592,3690.907382,3186.713628,3902.817171,13305.10826,12199.79781,12695.15043,10204.28227,12997.53079,13404.78645,12102.7779,12838.24875,12107.66264,10498.48012,53.03858,55.05423,359.0339,370.0261,370.0625,388.073,,,,,,,,,,,,,,,,,,,,,,,,
173,369.1113,4.27,Indolylmethyl-desulfoglucosinolate ,C16H20N2O6S,368.1037,369.1115,0.5,,Insilico predicted spectra (METLIN),tryptophan metabolism,,2925.472127,2861.808979,3255.422146,3116.607179,3183.184588,3064.675635,3357.531182,3060.680545,3273.858479,3112.364637,7906.966313,7062.258414,6545.807629,4815.982299,5472.160939,4409.896283,5265.554646,4619.229358,5223.270562,4884.132231,6838.46551,8271.510257,6993.75106,7311.769518,8230.471332,7728.7058,7156.721178,6324.879688,7054.889009,6445.94113,37542.53463,37060.24799,36661.64228,31775.64991,31858.39217,33701.36668,33601.70691,30776.10685,34077.83934,32704.51659,163257.5466,130014.9335,114227.4449,151589.3276,128162.8171,151182.7291,152586.6639,162447.924,151589.3029,143947.7636,117.0573,118.0651,292.0724,336.0901,351.1009,354.088,369.1115,,,,,,,,,,,,,,,,,,,,,,,
174,478.123,6.6,8-Methylthiooctyl glucosinolate,C16H31NO9S3,477.1155,478.1234,0.77,98.57,Insilico predicted spectra (METLIN); QI theoretical fragmentation (Chemspider),glucosinolates metabolism,,116.1487288,50,119.0130943,50,50,147.6261949,50,411.5066592,130.8855058,116.2312624,81223.50085,47125.53904,57724.72171,38399.12339,44580.30229,34653.14613,38228.42329,42551.49578,32660.461,26254.84821,28208.04881,38846.52633,30594.42824,33993.42214,28028.31568,28157.23262,24057.05071,16212.00204,19510.47005,14769.47908,6650.531993,9068.9236,9413.300493,7480.627841,5308.707496,7774.656187,4740.77434,8046.533212,4668.406545,2821.795076,12438.11716,10343.44373,3513.073908,14073.93249,10892.78146,12613.66792,10671.36374,6816.122332,11003.8861,9733.639752,541.2667,413.1802,331.1003,379.2073,305.1761,203.0524,259.0792,130.0651,,,,,,,,,,,,,,,,,,,,,,