Table 4.
Compounds putatively identified from all the five Ligia extracts using Dereplication v1.2.5.
| Comps. a | RT b (s) | Precursor MZ c (Da) | Compound_Name | Shared Peaks d | MQScore e |
|---|---|---|---|---|---|
| 1 | 70.802 | 166.087 | Phenylalanine | 6 | 0.956563 |
| 70.802 | 166.083 | DL-phenylalanine | 17 | 0.926237 | |
| 2 | 82.189 | 205.098 | Tryptophan | 25 | 0.954918 |
| 82.189 | 205.097 | l-tryptophan | 30 | 0.952962 | |
| 3 | 83.523 | 188.07 | Abrine | 10 | 0.920207 |
| 4 | 83.523 | 188.071 | DL-indole-3-lactic acid | 13 | 0.921548 |
| 5 | 96.254 | 265.154 | Phe-Val | 19 | 0.787928 |
| 6 | 127.29 | 231.114 | 1,2,3,4-tetrahydroharmane-3-carboxylic acid | 10 | 0.85109 |
| 7 | 147.378 | 136.076 | DL-octopamine | 6 | 0.728619 |
| 8 | 151.331 | 279.17 | Spectral Match to Phe-Leu from NIST14 | 14 | 0.923904 |
| 9 | 171.655 | 279.169 | Spectral Match to Leu-Phe from NIST14 | 7 | 0.718983 |
| 10 | 214.147 | 279.169 | Spectral Match to Phe-Ile from NIST14 | 8 | 0.909698 |
| 11 | 260.648 | 208.097 | N-acetylphenylalanine | 12 | 0.836929 |
| 260.648 | 208.097 | l-phenylalanine, N-acetyl- from NIST14 | 10 | 0.91052 | |
| 12 | 287.152 | 245.128 | Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)- | 18 | 0.718626 |
| 13 | 287.152 | 245.128 | Phenylalanine, prolyl- | 19 | 0.747031 |
| 14 | 292.27 | 313.155 | Phe-Phe from NIST14 | 9 | 0.95749 |
| 15 | 393.38 | 164.107 | N-acetyl-2-phenylethylamine | 7 | 0.8942 |
| 16 | 883.698 | 333.206 | 5-[2-(3-Furyl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid | 168 | 0.727051 |
| 17 | 883.698 | 333.206 | 5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid | 169 | 0.730714 |
| 18 | 1018.02 | 415.211 | 2H-oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- | 49 | 0.887886 |
| 19 | 1018.02 | 415.211 | 6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole | 25 | 0.896878 |
| 20 | 1101.95 | 301.215 | Spectral Match to 14(15)-EpETE from NIST14 | 147 | 0.808564 |
| 21 | 1135.87 | 293.211 | Spectral Match to 9(S)-HpOTrE from NIST14 | 52 | 0.712923 |
| 22 | 1148.93 | 301.216 | Spectral Match to 17(18)-EpETE from NIST14 | 127 | 0.809739 |
| 23 | 1148.93 | 301.216 | (.+/-.)-8-Hydroxy-5Z,9E,11Z,14Z,17Z-eicosapentaenoic acid from NIST14 | 134 | 0.814645 |
| 24 | 1170.15 | 303.231 | 11S-hydroxy-5Z,8Z,12E,14Z-eicosatetraenoic acid | 150 | 0.852725 |
| 25 | 1170.15 | 303.231 | 15(S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid from NIST14 | 150 | 0.865231 |
| 26 | 1172.17 | 279.231 | Spectral Match to Pinolenic acid from NIST14 | 96 | 0.773502 |
| 27 | 1176.45 | 295.226 | 13-keto-9Z,11E-octadecadienoic acid from NIST14 | 86 | 0.820771 |
| 28 | 1178.25 | 277.216 | 13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid | 68 | 0.76488 |
| 29 | 1188.09 | 482.36 | 1-hexadecyl-sn-glycero-3-phosphocholine | 7 | 0.887771 |
| 30 | 1191.89 | 317.211 | 9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10, 10a-hexahydrophenanthrene-1-carboxylic acid |
114 | 0.732695 |
| 31 | 1191.89 | 317.211 | 12-oxopimara-9(11),15-dien-18-oic acid | 132 | 0.727094 |
| 32 | 1200.88 | 277.216 | 9,12-octadecadiynoic acid from NIST14 | 63 | 0.707527 |
| 33 | 1211.54 | 317.211 | 7-ethenyl-1,4a,7-trimethyl-6-oxo-2,3,4,8,8a,9,10,10a-octahydrophenanthrene-1-carboxylic acid | 51 | 0.713914 |
| 34 | 1216.52 | 295.227 | 9-oxo-10E,12Z-octadecadienoic acid from NIST14 | 97 | 0.798115 |
| 35 | 1222.44 | 303.232 | 8S-hydroxy-5Z,9E,11Z,14Z-eicosatetraenoic acid | 90 | 0.75798 |
| 36 | 1227.3 | 279.159 | Spectral Match to Dibutyl phthalate from NIST14 | 9 | 0.923685 |
| 37 | 1290.23 | 323.258 | Spectral Match to Eicosanoids_15-oxoEDE | 45 | 0.722368 |
| 1290.23 | 323.258 | Spectral Match to 15-OxoEDE from NIST14 | 54 | 0.727381 | |
| 38 | 1293.26 | 323.258 | 1-Naphthalenecarboxylic acid, decahydro-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylene-, (1R,4aS,5R,8aS)- | 107 | 0.736152 |
| 39 | 1316.52 | 552.401 | 1-arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 | 15 | 0.854794 |
| 40 | 1318.46 | 510.391 | Spectral Match to Lyso-PAF C-18 from NIST14 | 9 | 0.893974 |
| 35 | 1349.1 | 303.23 | Spectral Match to 8-HETE from NIST14 | 56 | 0.746991 |
| 41 | 1370.87 | 307.263 | Spectral Match to Linolenic acid ethyl ester | 64 | 0.809892 |
| 42 | 1389.49 | 402.301 | (Z)-N-hexadec-9-enoyl-L-phenylalanine | 17 | 0.878151 |
| 43 | 1408.8 | 282.279 | Spectral Match to 9-octadecenamide, (Z)- | 37 | 0.795687 |
| 44 | 1463.23 | 404.316 | 2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid | 26 | 0.90229 |
| 45 | 1866.48 | 369.351 | Cholestan-3-one, (5.alpha.)- from NIST14 | 27 | 0.75334 |
| 46 | 1866.48 | 369.352 | Spectral Match to Cholesterol from NIST14 | 24 | 0.763294 |
| 47 | 89.587 | 261.123 | Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-[(4-hydroxyphenyl)methyl]- | 53 | 0.734621 |
| 48 | 115.327 | 180.102 | N-acetyltyramine | 9 | 0.811762 |
| 49 | 334.623 | 197.117 | Loliolide | 38 | 0.765238 |
| 334.623 | 197.117 | 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-6-hydroxy-4,4,7a-trimethyl-, (6S,7aR)- | 60 | 0.790237 | |
| 50 | 354.718 | 146.06 | Spectral Match to 1H-indole-4-carboxaldehyde from NIST14 | 6 | 0.84395 |
| 51 | 356.703 | 284.139 | cyclo(D-Trp-L-Pro) | 16 | 0.950215 |
| 356.703 | 284.139 | 3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione | 17 | 0.933498 | |
| 52 | 629.326 | 261.159 | cyclo(Phe-Leu) | 34 | 0.737895 |
| 53 | 662.681 | 334.155 | 3-benzyl-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione | 13 | 0.888409 |
| 54 | 684.967 | 295.129 | Aspartame|3-amino-4-[(1-benzyl-2-keto-2-methoxy-ethyl)amino]-4-keto-butyric acid | 11 | 0.751393 |
| 684.967 | 295.129 | Aspartame|3-amino-4-[(1-benzyl-2-keto-2-methoxy-ethyl)amino]-4-keto-butyric acid | 14 | 0.750524 | |
| 55 | 970.585 | 321.242 | 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid | 143 | 0.800957 |
| 970.585 | 321.242 | 5-[(1S,2R,4aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid | 152 | 0.804541 | |
| 56 | 1187.73 | 327.231 | (.+/-.)-11-hydroxy-4Z,7Z,9E,13Z,16Z,19Z-docosahexaenoic acid from NIST14 | 82 | 0.733423 |
| 57 | 1187.73 | 327.23 | Spectral Match to 19(20)-EpDPE from NIST14 | 80 | 0.725253 |
| 58 | 1261.82 | 297.242 | Spectral Match to 9(10)-EpOME from NIST14 | 36 | 0.702697 |
| 59 | 1322.28 | 304.26 | Spectral Match to Arachidonoyl amide | 74 | 0.857892 |
| 60 | 1471.59 | 358.31 | Spectral Match to phenylethylamide 357 | 46 | 0.81775 |
| 61 | 1551.27 | 628.187 | 2-[3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-5,7-dihydroxychromen-4-one | 28 | 0.741822 |
| 62 | 132.068 | 263.138 | Spectral Match to Phe-Pro from NIST14 | 14 | 0.772827 |
| 63 | 386.204 | 352.165 | Spectral Match to Phe-Trp from NIST14 | 9 | 0.880003 |
| 64 | 506.815 | 352.165 | Spectral Match to Trp-Phe from NIST14 | 9 | 0.815122 |
| 65 | 75.058 | 229.16 | Spectral Match to Leu-Pro from NIST14 | 6 | 0.792858 |
| 66 | 200.695 | 332.218 | Spectral Match to Thr-Val-Leu from NIST14 | 7 | 0.732416 |
| 67 | 207.742 | 277.119 | Spectral Match to PyroGlu-Phe from NIST14 | 16 | 0.73009 |
| 68 | 62.857 | 182.081 | Spectral Match to L-Tyrosine from NIST14 | 11 | 0.947038 |
| 69 | 99.71 | 295.128 | Spectral Match to Glu Phe from METLIN | 9 | 0.777446 |
Note: Comps. = compounds potentially identified by MS/MS spectral comparison; RT = retention time (s); precursor MZ indicates mass weights (Da) of the precursors for detecting MS/MS fragments; shared peaks indicate the number of MS/MS fragments shared between the experimental spectra and the reference spectra; MQScore suggests the chemical similarity and the MQScore value ranges from 0 to 1.