Skip to main content
. 2022 Feb 10;12(2):168. doi: 10.3390/metabo12020168

Table 2.

Average intensities and relative standard deviations for the identified peaks.

Scrape–Freeze–Thaw Scrape–Homogenize Trypsinize–Homogenize Trypsinize–Freeze–Thaw
Compound Avg RSD (%) Avg RSD (%) Avg RSD (%) Avg RSD (%)
Putrescine_OL1_0.54_89.1075 m/z 2992 42.4 1674 86.0 1014 44.9 1525 96.9
L-Lysine_OL1_0.56_147.1130 m/z 22,207 31.3 20,342 38.4 5156 27.9 6412 8.5
Spermidine_OL1_0.59_146.1654 m/z 202,200 27.4 41,381 52.4 367,082 59.1 28,400 82.2
Spermine_OL1_0.65_203.2233 m/z 110,891 51.5 25,909 52.8 271,520 69.6 22,128 55.8
Histidine_OL1_0.67_155.0698 n 168,403 9.0 163,603 12.7 32,176 17.6 31,296 32.0
Arginine_OL1_0.67_175.1192 m/z 265,818 11.6 267,533 20.4 33,540 29.1 27,417 61.0
N,N,N-Trimethyllysine_OL1_0.67_189.1601 m/z 6356 36.9 6554 12.1 3118 6.8 2329 86.7
Glutamine_OL1_0.69_146.0694 n 1,472,545 8.0 1,442,283 2.4 704,975 17.0 761,455 39.8
Thiamine_OL1_0.69_265.1120 m/z 305,026 7.0 282,389 12.7 56,499 12.8 68,323 86.7
Creatinine_OL1_0.71_113.0591 n 175,014 7.3 165,813 16.8 92,045 14.8 114,427 19.5
Threonine_OL1_0.71_120.0657 m/z 77,169 4.9 76,222 6.0 51,248 19.8 53,769 41.3
L-Cartinine_OL1_0.71_162.1127 m/z 526,264 13.4 475,538 19.5 396,120 20.1 421,175 80.6
Galactitol_OL1_0.71_205.0686 m/z 237,325 8.5 230,700 9.0 112,259 5.8 102,267 59.3
Lactose_OL1_0.71_342.1166 n 230,068 25.0 206,361 12.1 1,776,784 10.5 2,207,958 18.9
Creatine_OL1_0.72_132.0770 m/z 94,761 8.1 94,497 8.2 143,864 5.9 125,815 83.2
Deoxycarnitine_OL1_0.72_146.1178 m/z 20,921 26.2 20,727 18.6 34,590 33.9 22,083 97.2
L-Proline_OL1_0.75_115.0635 n 351,132 9.3 341,882 14.4 470,374 31.4 623,017 31.3
L-Serine_OL1_0.78_105.0428 n 43,852 5.8 43,025 8.9 22,294 6.9 22,194 30.6
L-Asparagine_OL1_0.8_133.0610 m/z 9458 10.3 8823 7.9 7919 18.2 7657 55.1
2-Aminoadipic Acid_OL1_0.8_162.0763 m/z 103,200 9.2 100,713 4.3 60,123 5.9 80,185 17.9
S-Adenosylmethionine_OL1_0.8_399.1450 m/z 27,144 23.1 22,708 32.7 44,605 31.2 65,449 16.4
L-Glutamic Acid_OL1_0.82_147.0534 n 2,140,291 9.1 2,015,112 7.4 874,729 10.2 990,198 18.5
N-Acetylserine_OL1_0.87_170.0427 m/z 385,191 11.3 339,478 11.8 433,571 10.8 535,675 9.8
1-Aminocyclopropanecarboxylic Acid_OL1_0.91_101.0479 n 539,979 8.6 502,411 8.6 446,443 7.9 495,069 16.7
D-Aspartic Acid_OL1_0.91_134.0450 m/z 671,296 18.1 594,642 17.2 828,733 11.0 945,140 19.8
L-Cystine_OL1_0.91_241.0316 m/z 104,297 12.3 100,058 18.5 2009 75.5 1402 35.1
L-Serine_OL1_0.91_88.0395 m/z 19,781 14.6 18,576 15.6 23,792 9.8 27,695 17.2
Phosphorylcholine_OL1_0.98_183.0664 n 18,637,731 8.7 17,187,394 14.4 18,140,958 11.8 26,579,422 10.6
Acetylcarnitine_OL1_1.07_204.1235 m/z 33,374 13.8 29,443 22.0 37,426 11.6 48,813 17.9
Nicotinamide_OL1_1.16_123.0555 m/z 408,693 16.8 400,555 14.2 54,688 1.2 57,120 7.4
N-Acetylaspartate_OL1_1.27_175.0484 n 80,089 9.7 77,520 12.5 78,246 10.4 101,863 13.7
L-Glutathione Reduced_OL1_1.32_307.0843 n 24,688,792 14.7 21,418,891 19.9 30,277,732 8.3 41,337,083 11.9
Pyridoxine_OL1_1.36_169.0741 n 1,102,166 13.7 977,926 13.8 30,102 11.4 39,539 12.4
Pyroglutamic Acid_OL1_1.49_130.0502 m/z 2,123,041 12.2 2,054,021 12.5 354,201 7.6 395,546 16.4
Succinic Acid_OL1_1.67_118.0268 n 39,389 1.1 44,925 16.5 24,518 20.4 23,208 10.2
N-Acetylglutamate_OL1_1.76_189.0641 n 27,615 8.1 26,479 14.4 26,836 3.6 31,166 11.2
Leucine_OL1_1.87_131.0949 n 17,790,828 11.3 16,285,136 9.7 2,683,726 9.5 3,369,993 12.6
Glycodeoxycholic Acid_OL1_13.07_449.3147 n 31,623 26.9 28,427 18.5 4 173.2 488 3.1
Palmitoleic Acid_OL1_13.6_254.2250 n 45,654 4.2 48,022 4.4 49,662 5.6 47,474 10.8
Propanoylcarnitine_OL1_2.17_218.1391 m/z 143,866 12.8 128,195 16.4 108,344 13.1 147,557 14.2
Adenosine_OL1_2.62_268.1045 m/z 322,597 14.4 234,125 23.3 157,091 65.4 64,987 16.1
Kynurenine_OL1_3.09_209.0926 m/z 8736 13.0 7779 18.4 1318 15.1 1321 69.8
L-Phenylalanine_OL1_3.4_165.0793 n 148,133 8.3 127,736 8.3 21,789 11.4 26,215 18.3
Butanoylcarnitine_OL1_3.7_232.1549 m/z 65,075 15.5 62,277 3.8 326,341 17.7 424,502 18.7
Pantothenate_OL1_4.16_219.1112 n 2,002,286 5.7 1,819,190 15.1 1,150,498 10.8 1,601,215 13.8
Valerylcarnitine_OL1_4.86_246.1705 m/z 87,542 11.4 76,800 19.6 43,760 17.4 58,454 19.0
Methylthioadenosine_OL1_4.95_298.0974 m/z 247,549 7.6 247,579 11.7 203,744 19.4 220,645 13.0
4-Hydroxybenzaldehyde_OL1_5.44_105.0337 m/z 3808 23.8 3294 12.9 567 1.8 559 7.5
2-Hydroxyphenylacetate_OL1_6.47_153.0549 m/z 12,314 4.1 13,598 9.1 11,840 4.3 11,954 14.8
Riboflavin_OL1_6.74_377.1463 m/z 45,334 21.5 36,882 24.1 590 27.5 1343 24.9
2-Octenedioic Acid_OL1_7.13_173.0811 m/z 5113 44.6 7319 57.7 2395 51.0 4038 92.4
Azelate_OL1_8.7_188.1053 n 268,336 2.9 253,718 4.8 253,716 2.9 288,027 12.8
Lumichrome_OL1_8.72_265.0701 m/z 3870 22.1 4448 14.0 2179 26.4 1606 89.5
Glycerol_OL2a_0.6_115.0367 m/z 1121 32.7 2066 10.9 1477 31.3 2534 50.0
Creatine_OL2a_0.63_263.1465 m/z 75,190 21.2 70,905 20.0 1227 113.3 2808 59.6
N,N,N-Trimethyllysine_OL2a_0.65_211.1420 m/z 577 123.1 287 173.2 0 - 373 90.5
Histidine_OL2a_0.67_178.0590 m/z 12,284 7.7 13,639 8.6 3812 31.7 3235 60.2
Sarcosine_OL2a_0.69_112.0370 m/z 868 32.3 742 27.9 1370 7.2 1159 81.7
L-Lysine_OL2a_0.69_129.1024 m/z 598 72.2 181 173.2 603 84.7 2139 36.0
Betaine_OL2a_0.69_150.1127 m/z 0 - 1523 142.4 315 97.1 99 122.0
Betaine_OL2a_0.71_140.0684 m/z 104,380 9.4 94,252 13.8 16,865 21.0 21,989 21.6
Galactose_OL2a_0.71_180.0637 n 9,339,956 10.7 8,638,770 7.4 2,165,989 18.2 2,210,381 14.0
Galactose_OL2a_0.71_219.0269 m/z 888,396 7.0 783,629 6.6 376,622 18.2 529,905 20.4
Trimethylamine Oxide_OL2a_0.71_76.0758 m/z 624 52.7 815 32.0 105 62.9 31 173.2
Arabitol_OL2a_0.72_175.0580 m/z 8611 47.2 8464 15.0 3476 13.8 2267 86.6
Sorbitol_OL2a_0.72_221.0425 m/z 14,185 8.6 13,373 2.7 6125 21.6 6555 80.8
Sucrose_OL2a_0.72_325.1133 m/z 520 173.2 420 173.2 6975 17.8 4244 89.9
Pipecolate_OL2a_0.72_94.0653 m/z 3490 27.8 5576 16.4 6494 53.1 1542 57.2
Uracil_OL2a_0.75_113.0347 m/z 3350 30.5 3567 9.9 6473 53.9 3620 13.5
N-Acetylputrescine_OL2a_0.75_113.1075 m/z 0 - 160 173.2 607 70.5 21 173.2
Glycerol_OL2a_0.75_115.0368 m/z 6206 50.0 6747 12.6 1357 32.5 1147 93.2
Creatine_OL2a_0.75_154.0589 m/z 3381 48.7 4280 19.9 3520 4.8 2818 87.7
Deoxyribose_OL2a_0.76_117.0548 m/z 11,747 15.8 10,872 43.0 4871 14.0 5724 63.0
Choline_OL2a_0.76_143.0705 m/z 3740 10.7 3714 7.9 4828 12.2 3992 17.7
Taurine_OL2a_0.78_126.0221 m/z 7535 30.2 7801 24.1 68,493 22.3 71,492 38.9
3-(Carbamoylamino)Propanoic Acid_OL2a_0.78_155.0429 m/z 4671 28.5 4045 43.0 7551 2.6 6199 65.8
Pyridoxal_OL2a_0.78_168.0658 m/z 1977 18.9 2218 36.2 917 14.3 518 72.0
Fructose_OL2a_0.78_213.0973 m/z 181 87.8 59 173.2 3964 15.8 3376 87.2
Glycine_OL2a_0.78_76.0394 m/z 16,396 6.1 15,563 7.8 17,457 11.3 18,217 31.4
5-Aminolevulinate_OL2a_0.8_132.0657 m/z 7413 13.8 8389 15.6 7112 10.4 6998 15.0
3-Methyladenine_OL2a_0.8_150.0777 m/z 1058 13.8 1531 7.9 11,761 78.6 1813 30.9
Spermine_OL2a_0.8_203.2234 m/z 71,359 30.7 41,512 20.4 183,518 57.7 11,527 48.6
Deoxyribose_OL2a_0.8_99.0442 m/z 13,993 4.7 13,684 5.7 16,206 2.2 16,056 6.2
Xylose_OL2a_0.82_115.0392 m/z 7632 15.1 7779 7.4 9921 11.4 10,416 16.3
5-Aminopentanoate_OL2a_0.82_118.0865 m/z 722,647 13.1 669,054 13.3 187,580 3.1 193,015 31.4
Glutamyl-Valine_OL2a_0.82_247.1292 m/z 20,682 27.9 18,403 19.8 70 173.2 53 173.2
L-Lysine_OL2a_0.91_147.1131 m/z 87,495 16.5 78,912 15.1 7815 6.9 8954 17.9
Dihydroorotic Acid_OL2a_0.91_191.0666 m/z 7007 15.9 6597 37.0 7747 11.6 5671 47.1
Cytidine_OL2a_0.91_276.1194 m/z 136,179 23.1 126,828 18.5 16,521 10.8 19,062 15.1
Hypotaurine_OL2a_0.96_110.0272 m/z 2926 14.9 2486 13.9 2760 15.6 3432 23.4
Phosphorylcholine_OL2a_0.96_183.0664 n 162,563 29.0 132,261 47.2 135,874 40.8 391,675 37.4
Betaine_OL2a_1.05_118.0865 m/z 1,157,973 9.1 1,053,217 12.3 268,966 3.9 311,624 6.2
Pyridoxal_OL2a_1.14_168.0658 m/z 3417 15.3 3279 22.2 763 21.0 643 55.8
L-Glutathione Reduced_OL2a_1.14_290.0808 m/z 1975 49.5 1679 49.3 2154 16.0 6728 92.6
Shikimic Acid_OL2a_1.16_139.0392 m/z 1048 16.7 1247 6.5 887 26.9 1004 22.1
L-Methionine_OL2a_1.18_172.0406 m/z 8726 14.2 6260 22.7 173 87.8 396 57.8
Uric Acid_OL2a_1.27_169.0359 m/z 5373 18.1 4778 25.6 0 - 0 -
N-Acetylaspartate_OL2a_1.29_158.0451 m/z 1920 14.8 1627 35.3 2542 14.3 2536 60.6
Xanthine_OL2a_1.65_153.0410 m/z 12,029 19.1 10,254 6.7 165 173.2 0 -
L-Tyrosine_OL2a_1.71_204.0635 m/z 23,973 19.5 20,174 8.0 1793 19.2 2099 18.7
Sebacate_OL2a_10.06_225.1102 m/z 92,992 5.6 92,015 3.1 92,176 2.8 103,904 4.8
2-(2-Carboxyethyl)-4-Methyl-5-Propylfuran-3-Carboxylic Acid (CMPF)_OL2a_11.97_263.0895 m/z 3580 12.5 3631 11.5 3347 12.9 3506 6.4
12-Hydroxydodecanoic Acid_OL2a_12.05_239.1622 m/z 300,056 5.7 276,373 2.7 266,376 3.2 326,278 0.1
17-Octadecynoic Acid_OL2a_14.74_303.2296 m/z 3451 17.0 3669 23.0 3747 10.7 4109 16.9
Oleic Acid_OL2a_15.49_283.2634 m/z 4171 39.5 9314 5.9 12,433 23.0 5478 6.8
Oleic Acid_OL2a_15.67_283.2635 m/z 716 106.3 2885 35.4 2845 44.9 538 87.0
25-Hydroxycholesterol_OL2a_15.86_367.3361 m/z 5383 28.5 31,189 14.6 21,320 21.8 15,555 31.2
Arachidonic Acid_OL2a_15.88_287.2371 m/z 0 - 692 97.0 3528 43.2 1462 46.3
24-Hydroxychloesterol_OL2a_16.12_425.3393 m/z 2979 51.4 6453 25.3 8977 14.7 12,584 20.6
10Z-Nonadecenoic Acid_OL2a_16.23_319.2610 m/z 1139 119.5 1296 72.6 6095 12.4 5706 15.5
10Z-Nonadecenoic Acid_OL2a_16.25_297.2792 m/z 895 117.9 206 173.2 3779 21.6 2407 32.8
7-Dehydrocholesterol_OL2a_17.29_407.3288 m/z 2855 22.6 1802 35.4 9337 27.6 11,165 1.8
5-Hydroxytryptophan_OL2a_2.5_185.0708 m/z 2510 16.1 1877 15.5 2485 16.8 3953 8.6
4-Acetamidobutanoic Acid_OL2a_2.59_168.0636 m/z 13,487 12.8 10,492 11.3 847 51.9 998 83.1
Cyclic AMP_OL2a_3.04_330.0603 m/z 755 39.1 914 64.0 10,860 3.2 8639 69.4
Methyglutarate_OL2a_4.49_169.0475 m/z 11,990 5.5 11,958 6.8 11,634 4.9 11,874 13.4
L-Tryptophan_OL2a_4.49_227.0796 m/z 45,154 14.4 38,462 10.7 7886 12.8 8910 30.9
Tiglylcarnitine_OL2a_4.59_244.1548 m/z 6477 4.4 5385 13.6 4495 3.9 3982 86.8
3-Propylmalic Acid_OL2a_4.78_176.0688 n 8328 20.2 46,028 22.2 65,600 19.5 9590 11.2
3-Hydroxysuberic Acid_OL2a_5.2_173.0812 m/z 1098 61.7 761 54.0 337 56.2 362 51.2
Hippuric Acid_OL2a_5.44_202.0478 m/z 20,814 18.4 18,500 13.1 2256 31.7 2030 10.9
3,3-Dimethylpentanedionate_OL2a_6.08_183.0632 m/z 26,837 7.0 25,321 8.2 22,685 1.8 26,993 7.0
N-Acetylleucine_OL2a_6.25_196.0949 m/z 1666 33.7 2598 42.8 877 36.9 1382 48.1
2-Hydroxyphenylacetate_OL2a_6.32_135.0442 m/z 7126 10.8 8264 7.3 8772 4.1 8172 2.9
Phenylethanolamine_OL2a_6.81_120.0810 m/z 844 33.1 1348 41.7 1730 33.0 1437 28.2
2-Octenedioic Acid_OL2a_6.81_195.0632 m/z 3387 13.2 2517 12.6 2645 16.8 2972 15.3
Dethiobiotin_OL2a_7.37_429.2716 m/z 201 173.2 229 87.2 59,537 22.1 78,517 17.8
2-Octenedioic Acid_OL2a_7.42_195.0631 m/z 7730 17.3 5094 9.2 3140 38.0 7516 8.4
Suberate_OL2a_7.47_197.0789 m/z 129,165 4.3 118,707 4.1 117,587 2.1 137,784 4.8
Suberate_OL2a_7.6_157.0862 m/z 23,101 11.6 23,341 6.1 19,390 8.1 20,297 13.2
Caprylate_OL2a_9.32_167.1047 m/z 27,549 5.2 27,692 7.5 28,494 2.5 32,939 3.8
Sebacate_OL2a_9.72_225.1102 m/z 52,739 6.7 48,714 3.8 46,481 12.6 53,830 6.9
10-Hydroxy-2-Decenoic Acid_OL2a_9.84_209.1152 m/z 117,259 4.7 116,924 2.7 115,816 4.8 129,228 0.7
3-Hydroxyadipic 3,6 Lactone_OL2b_0.69_144.0424 n 34,905 7.9 31,933 9.1 56,260 19.5 64,756 13.0
Acetoacetate_OL2b_0.71_102.0318 n 39,375 8.5 36,703 2.3 37,028 3.1 40,002 8.9
3-Hydroxy-3-Methylglutaric Acid_OL2b_0.75_185.0424 m/z 17,639 20.2 15,247 11.9 3647 10.1 3117 19.3
Propionyl-L-Carnitine_OL2b_0.76_218.1391 m/z 240,975 7.0 229,428 9.6 216,814 11.9 354,568 18.6
Adipate_OL2b_0.8_111.0442 m/z 34,128 1.6 34,202 5.8 33,653 4.9 35,715 0.7
Pyridoxine_OL2b_0.8_169.0741 n 286,515 17.4 256,692 9.7 15,455 13.7 14,008 71.9
Pyroglutamic Acid_OL2b_0.82_259.0929 m/z 11,248 38.6 10,178 24.9 0 - 0 -
2-Hydroxybutyrate_OL2b_0.82_87.0442 m/z 8654 7.0 8841 5.6 10,005 4.0 10,868 0.3
L-Cysteinylglycine_OL2b_1.29_179.0488 m/z 157,188 14.9 137,522 22.2 194,013 8.6 266,356 10.1
Glutarate_OL2b_1.67_115.0392 m/z 29,496 2.4 30,845 5.5 26,960 9.6 26,663 9.5
3-Methyladenine_OL2b_1.87_150.0777 m/z 768 22.7 429 136.3 2705 66.5 1279 11.0
Benzoate_OL2b_10.34_105.0337 m/z 1707 5.5 1842 17.8 1346 28.5 1501 48.1
2-Octenedioic Acid_OL2b_11.17_173.0811 m/z 0 - 0 - 1342 99.6 0 -
10-Hydroxydecanoic Acid_OL2b_11.39_153.1277 m/z 9020 1.7 8179 0.7 8623 8.7 8677 7.6
10-Hydroxydecanoic Acid_OL2b_11.42_171.1383 m/z 11,427 0.8 10,545 5.9 10,166 7.9 10,899 8.0
Sphinganine_OL2b_11.92_302.3058 m/z 54,577 7.3 55,845 2.8 53,097 6.7 57,716 2.4
Azelate_OL2b_12.05_153.0912 m/z 6061 7.5 6831 2.1 6209 14.8 6855 5.6
Heptanoic Acid_OL2b_12.45_283.1883 m/z 48,315 4.2 46,278 5.3 45,251 2.9 52,254 8.8
Sphinganine_OL2b_12.47_284.2952 m/z 2750 47.7 2659 27.2 5898 38.0 7522 50.9
2-Hydroxytetradecanoic Acid_OL2b_12.73_267.1934 m/z 43,587 4.9 42,755 9.2 44,157 2.7 48,037 6.1
Sphinganine_OL2b_12.75_302.3058 m/z 16,252 19.1 16,622 25.9 47,603 11.8 56,698 10.6
Sphinganine_OL2b_12.82_284.2952 m/z 3644 18.8 4261 20.3 13,496 17.6 13,425 15.9
Hexadecanoylcarnitine_OL2b_13.1_400.3428 m/z 16,550 7.3 15,958 4.4 19,620 11.5 25,724 12.2
Benzoate_OL2b_13.15_105.0337 m/z 1858 8.3 1680 1.0 1746 6.3 1752 10.5
Linoleic Acid_OL2b_13.19_263.2374 m/z 9159 13.6 8004 5.8 7610 11.6 8222 2.5
Oleoylcarnitine_OL2b_13.27_426.3584 m/z 20,182 12.4 18,244 24.1 17,383 14.8 24,494 10.1
12-Hydroxy-9-Cis-Octadecenoic Acid_OL2b_13.47_263.2373 m/z 11,675 12.9 10,852 8.4 7759 5.0 8027 8.6
Octadecanoylcarnitine_OL2b_13.67_428.3741 m/z 22,954 10.3 22,440 12.7 26,152 20.7 34,914 22.5
Linoleic Acid_OL2b_13.9_263.2373 m/z 6141 25.8 5205 14.5 1131 9.4 1722 23.7
2-Hydroxytetradecanoic Acid_OL2b_13.92_267.1933 m/z 27,633 1.3 26,690 1.8 25,513 7.7 26,874 3.6
Palmitoleic Acid_OL2b_14.1_254.2249 n 13,604 8.8 16,263 5.6 16,053 11.1 15,906 10.2
12-Hydroxy-9-Cis-Octadecenoic Acid_OL2b_14.28_321.2403 m/z 494,789 4.8 560,842 2.0 561,252 4.2 532,630 6.3
2-Hydroxyglutarate_OL2b_14.35_297.0827 m/z 4411 17.7 6365 28.2 6406 18.4 4074 8.4
Palmitoleic Acid_OL2b_14.58_254.2248 n 46,698 14.3 51,379 12.5 58,247 14.3 57,708 8.9
Palmitoleic Acid_OL2b_14.79_254.2248 n 40,233 8.1 51,315 12.9 60,231 9.3 47,499 11.6
Eicosapentaenoate_OL2b_14.94_325.2140 m/z 867 10.3 15,576 58.1 11,425 42.1 711 10.4
Docosahexaenoate_OL2b_15.21_328.2403 n 112,516 20.5 329,323 43.5 292,259 38.5 66,066 1.5
27-Hydroxycholesterol_OL2b_15.37_385.3468 m/z 31,043 45.5 23,565 34.7 33,490 23.1 43,309 45.5
3-Hydroxy-3-Methylglutaric Acid_OL2b_3.21_145.0498 m/z 14,199 10.1 15,513 19.1 9555 24.4 9991 9.0
Β-Nicotinamide Mononucleotide_OL2b_3.28_335.0645 m/z 976,592 7.2 928,731 15.9 776,931 8.7 1,065,967 12.3
Leucine_OL2b_3.77_154.0842 m/z 55,154 49.7 68,733 49.4 30,573 74.7 40,142 85.4
N-Acetyl-D-Glucosamine_OL2b_3.8_204.0871 m/z 10,823 23.1 10,618 25.7 7804 18.7 10,025 15.1
10-Hydroxydecanoic Acid_OL2b_3.82_153.1277 m/z 5351 9.9 5687 21.9 6232 17.6 6492 9.0
Glutarate_OL2b_3.89_155.0317 m/z 5471 11.0 15,289 17.5 9519 18.6 2705 19.0
N-Acetylserotonin_OL2b_5.93_219.1133 m/z 8978 6.6 9545 10.2 8470 10.4 8677 18.3
2′,4′-Dihydroxyacetophenone_OL2b_6.18_153.0549 m/z 15,564 4.1 15,019 7.5 14,038 2.1 16,217 4.9
Sebacate_OL2b_6.57_167.1070 m/z 9903 8.2 9679 16.8 8116 19.3 8824 10.8
Sebacate_OL2b_6.81_167.1070 m/z 3801 13.2 3013 15.0 2798 32.3 3462 11.0
Pantothenate_OL2b_6.98_242.1004 m/z 4065 21.2 3328 18.3 3597 9.3 3750 10.9
Sebacate_OL2b_7.47_203.1282 m/z 10,163 5.2 9709 4.2 9555 4.1 10,235 9.0
Hexanoyl Glycine_OL2b_7.99_196.0948 m/z 35 173.2 1665 108.1 4102 59.9 116 16.6
Benzoate_OL2b_8.62_105.0337 m/z 1728 11.9 1440 21.0 1131 34.3 1630 9.7
Paraxanthine_OL2b_8.65_180.0641 n 94,367 14.5 127,026 18.4 113,606 7.2 85,535 9.1
10-Hydroxydecanoic Acid_OL2b_9.97_153.1277m/z 7148 2.5 7353 15.6 6869 1.4 7221 4.1

Metabolites are displayed in the following format: compound name_ontology level_retention time_mass. Masses ending with n are neutral masses whereas masses ending in m/z are ion masses.