name Rt Mw (1,2,2'-Trisinapoyl gentiobiose) 960 (1,2-Diferuloyl gentiobiose) 694 (1,2-Disinapoyl gentiobiose) 754 (1,2'-Disinapoyl-2-feruloyl gentiobiose) 930 (1-Sinapoyl-2,2'-Diferuloyl gentiobiose) 900 (1-Sinapoyl-2-feruloyl gentiobiose) 724 (2R)-2-Hydroxy-3-butenyl glucosinolate = Progoitrin 389 (2S)-2-Benzoyloxy-3-butenyl glucosinolate 493 (2S)-2-Hydroxy-3-butenyl glucosinolate = Epiprogoitrin 389 (Chlorogenic acid) 354 1-Methoxy indolyl glutathione 466 1-Methoxyindol-3-ylmethyl glucosinolate = Neoglucobrassicin 478 1-methoxyindole-3-acetonitrile 186 1-methoxyindole-3-carbaldehyde 175 1-Methylhistidine 1-methylindole 3-carboxylic acid methyl ester 189 1-Phoshoglucuronic acid 274 2'hyddroxygenistein 286 2-(indol-3-yl)-4,5dihydro-1,3-thiazole-4-carboxylic acid 246 2-Isobutylthiazole 141 2-Methylbutyric acid 102 2-Methylbutyric acid glucoside 264 2-Methylsulfinylethyl glucosinolate 409 2-Oxosuccinic acid (oxaloacetic acid) 2-Phenethyl glucosinolate = Gluconasturtiin 423 2-Phenylethanol 122 2-Phenylethanol glucoside 284 2-Propenyl glucosinolate = Sinigrin 359 2-thioxo-1,3-thiazolidine-4-carboxylic acid 163 3-Benzoyloxypropyl glucosinolate = Glucomalcomiin 478 3-Butenyl glucosinolate = Gluconapin 373 3-caffeloylquinic acid 3-hydroxy-butyric acid 3-Hydroxypropyl glucosinolate 377 3-indolylmethylglucosinolate 15.2 3-Methyl-2-pentenoic acid 114 3-Methyl-2-pentenoic acid glucoside 276 3-Methylbutyl glucosinolate 389 3-Methylbutyric acid 102 3-Methylbutyric acid glucoside 264 3-Methylhistidine 2-Oxoglutaric acid 1
Plant Metabolomics Standards MS Data
Oct 22, 2014
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name Rt Mw MH+
(1,2,2'-Trisinapoyl gentiobiose) 960 961
(1,2-Diferuloyl gentiobiose) 694 695
(1,2-Disinapoyl gentiobiose) 754 755
(1,2'-Disinapoyl-2-feruloyl gentiobiose) 930 931
(1-Sinapoyl-2,2'-Diferuloyl gentiobiose) 900 901
(1-Sinapoyl-2-feruloyl gentiobiose) 724 725
(2R)-2-Hydroxy-3-butenyl glucosinolate = Progoitrin 389 390
(2S)-2-Benzoyloxy-3-butenyl glucosinolate 493 494
(2S)-2-Hydroxy-3-butenyl glucosinolate = Epiprogoitrin 389 390
(Chlorogenic acid) 354 355
1-Methoxy indolyl glutathione 466 467
1-Methoxyindol-3-ylmethyl glucosinolate = Neoglucobrassicin 478 479
1-methoxyindole-3-acetonitrile 186 187
1-methoxyindole-3-carbaldehyde 175 176
1-Methylhistidine 170
1-methylindole 3-carboxylic acid methyl ester 189 190
1-Phoshoglucuronic acid 274 275
2'hyddroxygenistein 286 287
2-(indol-3-yl)-4,5dihydro-1,3-thiazole-4-carboxylic acid 246 247
2-Isobutylthiazole 141 142
2-Methylbutyric acid 102 103
2-Methylbutyric acid glucoside 264 265
2-Methylsulfinylethyl glucosinolate 409 410
147
2-Oxosuccinic acid (oxaloacetic acid) 133
2-Phenethyl glucosinolate = Gluconasturtiin 423 424
2-Phenylethanol 122 123
2-Phenylethanol glucoside 284 285
2-Propenyl glucosinolate = Sinigrin 359 360
2-thioxo-1,3-thiazolidine-4-carboxylic acid 163 164
3-Benzoyloxypropyl glucosinolate = Glucomalcomiin 478 479
3-Butenyl glucosinolate = Gluconapin 373 374
3-caffeloylquinic acid
3-hydroxy-butyric acid 105
3-Hydroxypropyl glucosinolate 377 378
3-indolylmethylglucosinolate 15.2
3-Methyl-2-pentenoic acid 114 115
3-Methyl-2-pentenoic acid glucoside 276 277
3-Methylbutyl glucosinolate 389 390
3-Methylbutyric acid 102 103
3-Methylbutyric acid glucoside 264 265
3-Methylhistidine 170
3-Methylsulfinylpropyl glucosinolate = Glucoiberin 423 424
3-Methylthiopropyl glucosinolate = Glucoiberverin 407 408
3-Methylvaleric acid 116 117
2-Oxoglutaric acid 1
3-Methylvaleric acid glucoside 278 279
3'-O-beta-d-Ribofuranosyl adenosine 399 400
3'-O-methylluteolin 6-C-(2" O-rhamnosyl)glucoside 27.3 609
3'-O-methylluteolin 6-C-glucoside 28.2 463
3'-O-methylluteolin 6-C-glucosylglucoside 25.3 625
3-Phosphoglyceric acid 186 187
4- Hydroxybenzoic acid 138 139
4-alpha-L-rhamnopyrnosyloxy-benxylglucosinolate
4-Benzoyloxybutyl glucosinolate 495 496
4-coumaraldehyde
4-coumaric acid
4-coumaroyl CoA
4-coumaryl alcohol
4-Hydroxy-3-methoxyphenyl propanol 182 183
4-Hydroxy-3-methoxyphenylpropanol glucoside 344 345
4-Hydroxyacetophenone 136 137
4-Hydroxyacetophenone glucoside 298 299
4-hydroxybenzaldehyde
4-Hydroxybenzaldehyde 122 123
4-Hydroxybenzaldehyde glucoside 284 285
4-Hydroxybenzoic acid glucoside 300 301
4-Hydroxybenzoyl glucose 300 301
4-Hydroxybenzoyl malate 254 255
4-Hydroxybenzyl alcohol 124 125
4-Hydroxybenzyl alcohol glucoside 286 287
4-Hydroxybutyl glucosinolate 391 392
4-Hydroxyindol-3-ylmethyl glucosinolate = 4-Hydroxyglucobrassicin 464 465
4-Hydroxyphenylpropanol 152 153
4-Hydroxyphenylpropanol glucoside 314 315
4-Hydroxyphenylpropionic acid 166 167
4-Hydroxyphenylpropionic glucoside 328 329
4-Methoxyindol-3-ylmethyl glucosinolate = 4-Methoxyglucobrassicin 478 479
4-methoxyindole-3-acetonitrile 186 187
4-methoxyindole-3-carbaldehyde 175 176
4-Methylpentyl glucosinolate 403 404
4-Methylsulfinylbutyl glucosinolate = Glucoraphanin 437 438
4-Methylthiobutyl glucosinolate = Glucoerucin 421 422
4-Pentenyl glucosinolate = Glucobrassicanapin 387 388
5-Benzoyloxypentyl glucosinolate 509 510
5-caffeoylquinic acid
5-Hydroxyferulic acid 210 211
5-Hydroxyferulic acid glucoside 372 373
5-Hydroxyferuloyl glucose 372 373
5-Hydroxyferuloyl malate 326 327
5-Hydroxytryptamine 176 177
5-Methylsulfinylpentyl glucosinolate = Glucoalyssin 451 452
5-Methylthiopentyl glucosinolate = Glucoberteroin 435 436
6'-Benzoyl-4-benzoyloxybutyl glucosinolate 599 600
6'-Benzoyl-4-methylsulfinylbutyl glucosinolate 541 542
6'-Benzoyl-4-methylthiobutyl glucosinolate 525 526
6-Benzoyloxyhexyl glucosinolate 523 524
6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)-b-D-glucopyranoside 425 426
6-hydroxyindole-3-carboxylic acid 6-O-b-D-glucopyranoside 339 340
6-hydroxyindole-3-carboxylic acid b-D-glucopyranosyl ester 339 340
6-Methylsulfinylhexyl glucosinolate = Glucohesperin 465 466
6-Methylthiohexyl glucosinolate = Glucolesquerellin 449 450
6-Phosphogluconic acid 276 277
7-Methylsulfinylheptyl glucosinolate = Glucosiberin 479 480
7-Methylthioheptyl glucosinolate 463 464
8-Methylsulfinyloctyl glucosinolate = Glucohirsutin 493 494
8-Methylthiooctyl glucosinolate 477 478
8-Methylthiooctylamine 175 176
9-Methylsulphinylnonanenitrile 201 202
426 427
Acetic acid 61
Acetosyringone 196 197
Acetosyringone glucoside 358 359
Acetovanillone 166 167
Acetovanillone glucoside 328 329
a-Chaconine 851 852
Aconitic acid 175
Acylated (16:0) b-Sitosterol glucoside 814 815
Acylated (18:2) b-Sitosterol glucoside 838 839
Adenine 135 136
Adenine 136
Adenosine 267 268
Adenosine 268
Adenosine 5′-diphosphate (ADP) 428
Adenosine 5′-monophosphate (AMP) 348
Adenosine 5′-triphosphate (ATP) 508
147
Aesculetin 178 179
Aesculin 340 341
Agmatine 131
Alanine 2.1 89 90
Amino adipic acid 162
Aminobutyric acid 103 104
AMP 5.43 347 348
Anabasine 162 163
Anatabine 160 161
Anthranilic acid 137 138
Apigenin 270 271
apigenin 6-C-glucoside 433.1
apigenin 6-C-glucoside 8-C-xyloside 565.2
apigenin C-glucoside C-xyloside 565.2
Apigenin-7-O-glucoside 432 433
a1-Sitosterol
Adipic acid 1
Apiin 564 565
Arbutin 272 273
Arginine 174 175
Ascorbic acid 176 177
Ascorbic acid 177
a-Solamarine 883 884
a-Solanine 867 868
Asparagine 132 133
Aspartic acid 133 134
azcarpine 24.9 451
azimine 23.1 423
b- alanyl-1 methyl-histidine (Anserine) 241
b- alanyl-histidine (Carnosine) 227
b-alanine 90
b-Carotene 536 537
Benzaldehyde 106 107
Benzaldehyde glucoside 268 269
Benzoic acid 122 123
Benzoyl glucose ester 284 285
Benzyl alcohol 108 109
Benzyl alcohol glucoside 270 271
Benzyl glucosinolate = Glucotropaeolin 409 410
betaine 118
b-Sitosterol 414 415
b-Sitosterol glucoside 576 577
b-Solamarine 867 868
Butyric acid 88 89
Cadaverine 102 103
Caffeic acid 180 181
Caffeic acid glucoside 342 343
Caffeoyl glucose 342 343
Caffeoyl putrescine 250 251
Caffeoyl shikimate 336 337
Caffeoyl spermidine 307 308
Caffeoyl tartrate 312 313
159 160
175 176
camalexin 200 201
carexane?
Carnitine 162
carpaine 479
Catechin 290 291
Cerebroside B 843 844
Chlorogenic acid 354 355
Chlorogenic aicd 355
choline 104 (M+)
cinnamic acid 148 149
Citramalic acid 149
Calystegine A3
Calystegine B2
Citric acid 192 193
Citrulline 176
Coniferaldehyde 178 179
Coniferin 342 343
Coniferyl alcohol 180 181
Coumaric acid 164 165
Coumaric acid glucoside 326 327
Coumaroyl agmatine 276 277
Coumaroyl aspartate 279 280
Coumaroyl dicaffeoyl spermidine 615 616
Coumaroyl glucose 326 327
Coumaroyl hydroxyagmatine 292 293
Coumaroyl octopamine 299 300
Coumaroyl putrescine 234 235
Coumaroyl quinate 338 339
Coumaroyl spermidine 291 292
Coumaroyl tyramine 283 284
Creatine 132
Creatinine 114
Cyanidin 287 287
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl)-6"-O-(p-coumaroyl)glc]5-O-glc 24.1 1095
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl)glc]5-O-glc 14.6 949
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl-6"-O-(p-O-(glucosyl)-p-coumaroyl)glc]5-O-g 18.9 1257
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl-6"-O-(p-O-coumaroyl)glc]5-O-[6""-O-malony 25.3 1181
cyanidin 3-O-[2"-O-(6"'-O-(sinapoyl)xylosyl-6"-O-(p-O-(glcyl)-p-coumaroyl)glc]5-O-(6"" 19.7 1343
cyanidin 3-O-[2"-O-xylosyl6"-O-(p-coumaroyl)glucoside]5-O-glucoside 22.4 889
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-coumaroyl)glucoside]5-O-malonylglc 23.6 975
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-O-(glucosyl)-p-coumaroyl)glucoside]5-O-[6"'-O-malo 17.7 1137
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-O-(glucosyl)-p-coumaroyl)glucoside]5-O-glc 16.9 1051
cyanidin 3-O-[2"-O-xylosylglucoside]5-O-(6"-O-malonyl)glucoside 15 829
cyanidin 3-O-[2"-O-xylosylglucoside]5-O-glucoside 11.6 743
Cyanidin-3-(6''-malonyl)-glucoside 535 535
Cyanidin-3-glucoside 449 449
Cysteine 121 122
Cystine 240 241
Cytidine 243 244
Cytidine 5′-monophosphate (CMP) 324
Cytosine 111 112
daidzin 416 417
Dehydrotomatine 1031 1032
Delphinidin 303 303
delphinidin-3-glucoside 465 465
Demissidine 399 400
Desulpho-3-benzoyloxypropyl glucosinolate 401 402
Desulpho-4-benzoyloxybutyl glucosinolate 415 416
Di(5OH-feruloyl)spermidine 529 530
Di(dihydrocaffeoyl) spermidine 473 474
Di(dihydrocaffeoyl) spermine 530 531
Dicaffeoyl putrescine 412 413
Dicaffeoyl quinate 516 517
Dicaffeoyl spermidine 469 470
Dicaffeoyl spermine 526 527
Dicaffeoyl tartrate 474 475
Diconiferyl alcohol 358 359
Diconiferyl alcohol glucoside 520 521
Dicoumaroyl caffeoyl spermidine 599 600
Dicoumaroyl putrescine 380 381
Dicoumaroyl spermidine 437 438
Diferulic acid isomers 386 387
Diferuloyl putrescine 440 441
Diferuloyl spermidine 497 498
Diferuloyl spermine 554 555
Diferuloyl-(5OH-feruloyl)spermidine 689 690
dihydrodiconiferyl alcohol glucoside (DCG)
Dihydroferulic acid 196 197
Dihydroferulic acid glucoside 358 359
dihydrokaempferol 288 289
dihydroquercetin 304 305
dihydroricetin 320 321
dihydroxycinnamic acid
Dimethylglycine 104
Disinapoyl putrescine 500 501
Disinapoyl spermidine 557 558
Disinapoyl-(5OH-feruloyl)spermidine 749 750
Docosane 310 311
Docosyl ferulate 502 503
Dopamine 153 154
Dopamine 154
Eicosane 282 283
Eicosyl ferulate 474 475
Epicatechin 290 291
Eriocitrin 596 597
Eriodictyol 288 289
Eriodictyol-7-O-glucoside 450 451
ethanolamine
ethylene glycol
Eugenol 164 165
Eugenol glucoside 326 327
FAD 785 786
Ferulic acid 194 195
Ferulic acid glucoside 356 357
Feruloyl arabinose 326 327
Feruloyl aspartate 309 310
Feruloyl choline 280 280
feruloyl CoA
Feruloyl glucose 356 357
Feruloyl malate (4-O-8 coupled) coniferyl alcohol - hydrated form 506 507
Feruloyl malate (5-8 coupled) coniferyl alcohol 488 489
Feruloyl octopamine 329 330
Feruloyl putrescine 264 265
Feruloyl quinate 368 369
Feruloyl spermidine 321 322
Feruloyl tyramine 313 314
Feruloyl-di(5OH-feruloyl)spermidine 705 706
Folic acid 441 442
Fructose 180 181
Fructose 181
Fructose-6-phoshate 260 261
Fumaric acid 116 117
Fumaric acid 117
galangin 24.6 271
galangin 3 methylether 25.6 285
Gallic acid 170 171
Gallocatechin 306 307
g-aminobutyric acid (Gaba) 104
Genistein 270 271
genistein-7-O-glucoside 432 433
Genistin 432 433
Gentisic acid 154 155
Gentisic acid glucoside 316 317
Gluconic acid 196 197
glucoronoarabinoxylan
Glucosamine 180
Glucose 180 181
Glucose-6-phoshate 260 261
Glucuronic acid 194 195
Glutamic acid 147 148
Glutamine 146 147
Glutaric acid 132 133
Glutathione 307 308
Glyceric acid 106 107
Glycerol 92 93
Glycine 75 76
Glycine 76
Glycine betaine 117 118
Guanine 151 152
Guanine 152
Guanosine 283 284
Guanosine 284
Guanosine 5′-monophosphate (GMP) 364
Guanosine 5′-diphosphate (GDP) 444
Guanosine 5′-triphosphate (GTP) 524
Heneicosane 296 297
Heneicosyl ferulate 488 489
Heptacosane 380 381
Heptadecane 240 241
Hesperidin 610 611
Hexacosane 366 367
Hexadecyl ferulate 418 419
Hexanoic acid 116 117
Hexanoic acid glucoside 278 279
Hippuric acid 180
Hirsutin (8-methylsulphinyloctyl-ITC) 233 234
Histamine 111 112
Histidine 155 156
Homoserine 119 120
Homoserine 120
Hordatine A 550 551
Hordatine B 580 581
Hydroxyferulate 212 213
Hydroxyproline 132
hydroxytyrosol
Hypoxanthine 136 137
Indol-3-ylmethyl glucosinolate = Glucobrassicin 448 449
indole 3-carboxylic acid 161 162
indole 3-carboxylic acid methyl ester 175 176
indole-3-carboxylic acid b-D-glucopyranosyl ester 323 324
Inosine 268 269
Inosine 5′-diphosphate (IDP) 429
Inosine 5′-monophosphate (IMP) 349
Inosine 5′-triphosphate (ITP) 509
Inositol 180 181
Isocitrate 192 193
Isocitric acid 193
Isoleucine 131 132
Isorhamnetin 316 317
isorhamnetin 3-O-rhamnosylglucoside 11.1 624 625
isorhamnetin -hexoside-rhamnoside 624 625
isorhamnetin 3-O-glucoside-7-O-rhamnoside 624 625
Isorhamnetin diglucoside 640 641
Isorhamnetin rhamnoside 462 463
Isorhamnetin dirhamnoside 608 609
Isorhamnetin glucoside 478 479
isorhamnetin mono-coumaroyl di-O-[glc or gal] 28.1 787
isorhamnetin mono-feruloyl di-O-[glc or gal] 27.8 817
isorhamnetin mono-feruloyl tri-O-[glc or gal] 23.2 979
isorhamnetin tri-O-[glc or gal] 17.6 803
isorhamnetin tri-O-[glc or gal] 19.7 803
Kaempferol 286 287
Kaempferol 3-O-[6"-O-(malonyyl)glucoside]
Kaempferol 3-O-[6''-O-(rhamnosyl) glucoside] 7-O-rhamnoside 740 741
Kaempferol 3-O-[rhamnosyl-glucosylglucoside] 7-O-rhamnoside 902 903
Kaempferol 3-O-a-L-rhamnoside-7-O-a-L-rhamnoside 578 579
Kaempferol 3-O-b[b-D-glucosyl-(1-6)-D-glucoside]-7-O-a-L-rhamnoside 756 757
Kaempferol 3-O-b-D-glucoside-7-O-a-L-rhamnoside 594 595
Kaempferol 3-O-glucoside 448 449
Kaempferol 3-O-malonylglucoside 534 535
Kaempferol diglucoside 610 611
Kaempferol rhamnoside 432 433
Kaempferol rhamnoglucoside 594 595
kaempferol tri-O-[glc or gal] 17.2 773
kaempferol-3-O-(mono-acylated-sophoroside) 25.6 803
kaempferol-3-O-glucoside
kaempferol-3-O-sophoroside 24.3 611
Lactic acid 91
Leucine 131 132
lupinisoflavone 352 353
Lutein 568 569
Luteolin 286 287
luteolin 6-C glucoside 21.2 449
luteolin 6-Cglucosylglucoside 19 611
Luteolin 7-O-glucoside 448 449
luteolin C-6-(2" O-rhamnosyl)glucoside 595.2
luteolin C-glucoside C-xyloside 16.4 581.2
luteolin C-glucoside C-xyloside 581.2
luteone 354 355
Lycopene 536 537
Lycoperoside A, B or C 1091 1092
Lycophyll 568 569
Lysine 146 147
Malic acid 134 135
Malic acid 135
Malonic acid 104 105
Malvadin 331 331
Malvadin-3-glucoside 507 507
Mannitol 182 183
Methionine 149 150
methyl indole 3-carboxylic acid 175 176
methyl-O-quercetin glucoside 479
methyl-O-quercetin malonylglucoside 565
methyl-O-quercetin rhamnosylglucoside 625
monoacetyl-4-(alpha-L-rhamnopyranosyloxy)-benxylglucosinolate 612
Myosmine 146 147
Myricetin 318 319
Myricetin diglucoside 642 643
Myricetin glucoside 480 481
NAD 663 664
NADP 743 744
Naringenin 272 273
naringenin chalcone 272 273
Naringin 580 581
N-Caffeoyl-N'-dihydrocaffeoyl spermidine 471 472
N-Coumaroyl-N'-feruloyl putrescine 410 411
neoascorbigen 28.8 336
Neoxanthin 600 601
N-hydoxy-3-indolylmethylglucosinolate 13.4
Nicotinamide 122 123
Nicotinamide 123
Nicotine 162 163
Nicotinic acid 123 124
N-Malonyl tryptophan 290 291
N-MeO-indole-3-acetonitrile 30.8 187
N-methoxy-3-indolylmethylglucosinolate
Nonacosane 408 409
Nonadecane 268 269
Noradrenaline 169 170
Norleucine 132
Normetanephrine 183 184
Nornicotine 148 149
Norvaline 118
Octacosane 394 395
Octadecane 254 255
Octadecyl ferulate 446 447
Octapamine 154
Octopamine 153 154
Ornithine 132 133
Oxalic acid 90 91
parvisoflavone 352 353
Oxobutyric acid (acetoacetic acid) 103
Pel-3-coumaroylrutinose-5-glucoside 887 887
Pel-3-coumaroylrutinoside 725 725
Pel-3-feruloylrutinose-5-glucoside 917 917
Pel-3-rutinose-5-glucoside 741 741
Pelargonidin 271 271
Pelargonidin-3-rutinoside 579 579
Pentacosane 352 353
Peonidin 301 301
Peonidin-3-glucoside 463 463
Petunadin 317 317
petunadin-3-glucoside 479 479
Phenylacetic acid 136 137
Phenylalanine 165 166
Phenylethylamine 121 122
Phenylpropanol 136 137
Phenylpropanol glucoside 298 299
p-hydroxybenzoic acid
Phytane 282 283
pinobanksin 18.1 273
pinobanksin 18.1
pinobanksin 3-acetate 24.5
pinostrobin 29.7 271
Pristane 268 269
Procyanidin 578 579
Procyanidin trimer 866 867
Procyanidin tetramer 1154 1155
Procyanidin pentamer 1442 1443
Procyanidin hexamer 1730 1731
Procyanidin heptamer 2018 2019
Proline 115 116
Protocatechuic acid 154 155
Protocatechuic acid glucoside 316 317
Putrescine 88 89
Pyroglutamic acid 130
Pyroglutamic acid (5-oxoproline) 129 130
quercetin 302 303
quercetin 3-beta-D-galactoside 464
quercetin 3-methylether 317
quercetin 3-O-(6"-malonylglucoside)
Quercetin 3-O-[6"-O-(rhamnosyl)glucoside] 7-O-rhamnoside 757
quercetin 3-O-glucoside 465
quercetin 3-O-rhaqmnoside 448 449
Quercetin- rhamnoside dimer 1 894 895
Quercetin 3-O-glucoside 7-O-rhamnoside 610 611
Quercetin 3-O-rhamnoside 7-O-rhamnoside 594 595
Quercetin 3-O-rhamnosylglucoside 610 611
Quercetin 3-O-sophoroside 627
Quercetin 4'-O-glucoside 464 465
Quercetin diglucoside 626 627
quercetin malonylglucoside 551
Quercetin mono-feruloyl-di-O-[glc or gal] 803
Quercetin mono-sinapoyl-di-O-[glc or gal] 833
Quercetin mono-sinapoyl-tri-O-[glc or gal] 995
Quercetin rhamnoglucoside 610 611
Quercetin tetra-O-[glc or gal] 951
Quercetin tri-O-[glc or gal] 789
Quercetin tri-O-[glc or gal] 789
Quercetin-3-O-GluGlu-7-O-Rha 772 773
Quercetin-GluRha 610 611
Quercetin-GluRhaRha 756 757
Quercetin-RhaRha 594 595
Quinic acid 192 193
Rhamnazine [arabinose or xylose]-glucoside 625
Rhamnazine rhamnosylglucoside 639
Rhamnetin (7-methylquercetin)
Rosmarinic acid 360 361
rutin 10.5
SAHomocyteine 384 385
Salicylic acid 138 139
Salicylic acid glucose ester 300 301
Salicylic acid glucoside 300 301
SAM 399 399
Sarcosine 90
Scopoletin 192 193
Scopolin 354 355
Serine 105 106
Serotonin 177
Shikimic acid 174 175
Sinalbin 734 735
Sinapaldehyde 208 209
Sinapic acid 224 225
Sinapic acid glucoside 386 387
Sinapine (Sinapoyl choline) 310 310
Sinapoyl alcohol 210 211
sinapoyl CoA
Sinapoyl glucose 386 387
Sinapoyl malate 340 341
Sinapoyl putrescine 294 295
Sinapoyl spermidine 351 352
Sinapoyl-(5OH-feruloyl)spermidine 543 544
Sinapoyl-di(5OH-feruloyl)spermidine 735 736
Sinigrin 397 398
Solamargine 867 868
Solanidine 397 398
Solasodine 413 414
Solasonine 883 884
Sorbitol 183
Spermidine 145 146
Spermine 202 203
Stigmastanol 416 417
Stigmasterol 412 413
Succinic acid 118 119
Sucrose 342 343
Sulforaphan (4-methylsulphinylbutyl-ITC) 177 178
Syringaldehyde 182 183
Syringic acid 198 199
Syringin (sinapoyl alcohol 4-O-glucoside) 372 373
Tamarixetin (4-methylquercetin)
Tartartic acid 150 151
Taurine 126
Tetracosane 338 339
Tetraferulic acid isomers 770 771
Threonic acid 137
Threonine 119 120
Thymine 126 127
Tomatidenol 413 414
Tomatidine 415 416
Tomatine 1033 1034
Tomato cerebroside A 713 714
Trehalose 342 343
Tri(5OH-feruloyl)spermidine 721 722
Tri(dihydrocaffeoyl) spermidine 637 638
Tri(dihydrocaffeoyl) spermine 694 695
Triacontane 422 423
Tricaffeoyl spermidine 631 632
tricin 331
tricin-7-O-neohesperidoside 638 639
tricin-7-O-glycoside 492 493
Tricosane 324 325
Tricoumaroyl spermidine 583 584
Triferulic acid isomers 578 579
Triferuloyl spermidine 673 674
Trigonelline 137 138
Trisinapoylspermidine 763 764
Tryptamine 160 161
Tryptophan 204 205
Tryptophol 161 162
Tyramine 137 138
Tyrosine 181 182
tyrosol
UDPG 566 567
Umbelliferone 162 163
Umbelliferone glucoside 324 325
UMP 324 325
Uracil 112 113
Uridine 244 245
Uridine 5′-diphosphate (UDP) 405
Uridine 5′-triphosphate (UTP) 485
Uridine 5′-diphosphoglucose (UDPG) 567
Uridine 5′-monophosphate (UMP) 325
Valine 117 118
Vanillic acid 168 169
Vanillic acid glucoside 330 331
Vanillin 152 153
Vanillin glucoside 314 315
Vanilloyl glucose 330 331
Vanillyl alcohol 154 155
Vanillyl alcohol glucoside 316 317
wighteone 338 339
Zeaxanthin 568 569
664
744
665
β-Nicotinamide adenine dinucleotide (NAD)
β-Nicotinamide adenine dinucleotide phosphate (NADP)
β-Nicotinamide adenine dinucleotide, reduced (NADH)
335β-Nicotinamide mononucleotide (MNM)
β-phenylethylamine
M-H- MNa+ MK+ Fragment ESI+ Fragment ESI-
959 983 999
693 717 733
753 777 793
929 953 969
899 923 939
723 747 763
388 412 428
492 516 532
388 412 428
353 377 393 163
465 489 505
477 501 517
185 209 225
174 198 214
188 212 228
273 297 313
245 269 285 201(M-COOH)+, 160, 144, 142, 115
140 164 180
101 125 141
263 287 303
408 432 448
188, 271
422 446 462
121 145 161
283 307 323
358 382 398
162 186 202
477 501 517
372 396 412
353 191, 179, 135
376 400 416
447
113 137 153
275 299 315
388 412 428
101 125 141
263 287 303
125
422 446 462
406 430 446
115 139 155
277 301 317
398 422 438
463, 445, 427, 343
445, 427, 409, 367, 343, 313
463, 445, 427, 343
185 209 225
137 161 177
570 97, 96
494 518 534
181 205 221
343 367 383
135 159 175
297 321 337
121 145 161
283 307 323
299 323 339 323/139
299 323 339 139
253 277 293
123 147 163
285 309 325 107
390 414 430
463 487 503 385(M +H- SO3]+, 223 [M+H-Glc-SO3]+
151 175 191
313 337 353
165 189 205
327 351 367
477 501 517 399 [M +H- SO3]+, 237 [M+H-Glc-SO3]+
185 209 225
174 198 214
402 426 442
436 460 476
420 444 460
386 410 426
508 532 548
353 179, 173, 135
209 233 249
371 395 411
371 395 411
325 349 365
175 199 215
450 474 490
434 458 474
598 622 638
540 564 580
524 548 564
522 546 562
424 448 464
338 362 378
338 362 378
464 488 504
448 472 488
275 299 315
478 502 518
462 486 502
492 516 532
476 500 516
174 198 214
200 224 240
425 449 465
195 219 235
357 381 397
165 189 205
327 351 367
850 874 890
157, 197, 219, 238, 371
813 837 853
837 861 877
134 158 174
158, 177
266 290 306 136
309
136
129, 169
177 201 217
339 363 379 179/341
88 112 128
98, 116, 144
102 126 142
346 370 386 136
161 185 201
159 183 199
136 160 176
269 293 309 153
415, 397, 367, 337, 313, 283
547, 529, 511, 481, 469, 457, 445, 427, 409
431 455 471
563 587 603
271 295 311
173 197 213
175 199 215
882 906 922
866 890 906
131 155 171
132 156 172
240[half-molecule1+H]+, 212[half-molecule2+H]+
212[half-molecule+H]+,
142
210
72
535 559 575
105 129 145
267 291 307
121 145 161
283 307 323
107 131 147
269 293 309
408 432 448 97, 96,
235
413 437 453
575 599 615
866 890 906
87 111 127
101 125 141
179 203 219
341 365 381
341 365 381
249 273 289 251
335 359 375
306 330 346
311 335 351
158 182 198
174 198 214
199 223 239
240 [half-molecule+H]+
289 313 329 272
842 866 882
353 377 393 163
163
191 215 231
159
177 201 217
341 365 381
179 203 219
163 187 203
325 349 365
275 299 315 217, 147, 131, 114
278 302 318
614 638 654
325 349 365
291 315 331 275, 233, 147, 130, 129
298 322 338
233 257 273
337 361 377 147
290 314 330
282 306 322 284
30, 263
227
/ / /
287, 535, 975 [Cy+2Glc+Xyl+Cou+Mal]+
287, 449,
287, 449, 1095[Cy+2Glc+Xyl+Cou+Sin]+
287, 535, 933 [Cy+Glc+Xyl+Cou+Sin]+
287, 535, 1095
287, 449 [Cy+Glc]+, 727[Cy+Glc+Xyl+Cou]+
287, 535, 727
287, 535, 889
287, 449, 889[Cy+2Glc+Xyl+Cou]+
287[Cy]+, 535[Cy+Glc+Mal]+
287[Cy]+
/ / /
/ / /
120 144 160
239 263 279
242 266 282 112
112, 346
110 134 150
415 455 255 253
1030 1054 1070
/ / /
398 422 438
400 424 440
414 438 454
528 552 568
472 496 512
529 553 569
411 435 451
515 539 555 163/499
468 492 508
525 549 565
473 497 513
357 381 397
519 543 559 543
598 622 638
379 403 419
436 460 476
385 409 425
439 463 479
496 520 536
553 577 593
688 712 728
195 219 235
357 381 397
58,145
499 523 539
556 580 596
748 772 788
309 333 349
501 525 541
152 176 192
281 305 321
473 497 513
289
595 619 635 595
287 311 327 153, 163
449 473 489
163 187 203
325 349 365
784 808 824
193 217 233 176(residue)
355 379 395
325 349 365
308 332 348
/ / / 280
355 379 395
505 529 545
487 511 527
328 352 368
263 287 303 265
367 391 407 177
320 344 360
312 336 352 314
704 728 744
440 464 480
179 203 219
259 283 299
115 139 155
153, 165, 105
153, 270?
169 193 209 152
288
58,145
269 293 309 293
271
471 271
153 177 193
315 339 355
195 219 235
144, 162
179 203 219
259 283 299
193 217 233
146 170 186
145 169 185
131 155 171
306 330 346
105 129 145
91 115 131
74 98 114
71
116 140 156
150 174 190
174, 303, 627
282 306 322 152
152, 567
152, 727
295 319 335
487 511 527
379 403 419
239 263 279
609 633 649 609
365 389 405
417 441 457
115 139 155
277 301 317
105, 202, 243, 403
232 256 272
110 134 150
154 178 194
118 142 158
74
549 573 589
579 603 619
194 (residue)
86
135 159 175
447 471 487
160 184 200
174 198 214
322 346 362
267 291 307
179 203 219
191 215 231
130 154 170
315 339 355 317[Aglycone+H]+
623 647 663 479[(M-Rham)+H]+, 317[Aglycone+H]+
623 463, 317
639 663 679 479[M - 1Glc+H]+, 317[aglycone+H]+
461 317
607 463, 317
477 501 517 , 317[aglycone+H]+
809 479[M - {coumaroyl-glc}+H]+, 317[aglycone+H]+, 309[coumaroyl-Glc+H]+, 147[coumaroyl+H]+
839, 479[M-{feruloyl-Glc}+H]+, 339[feruloyl-Glc+H]+, 317[Aglycone+H]+, 177[feruloyl+H]+
1001 817[M - 1glc-H]+, 339[{feruloyl-glc}+H]+, 317[aglycone+H]+
825 641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+
825 641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+
285 309 325 287, 153, 133, 165, 121
533 489, 285
739 763 779 287, 433, 595 [Km+Rha+Glc+H]+ 755
901 925 757, 741, 595, 516, 449, 433, 309, 287
577 601 617 287[Km+H]+, 433 [Km+Rha+H]+
755 779 795
593 617 633 287, 433
447 471 487 471
533 557 573
609 633 649 , 449[M - 1glc +H]+, 287[Aglycone+H]+
431 287
593 617 633
795 , 611[M - 1glc+H]+, 449[M - 2glc +H]+, 287[Aglycone+H]+
825 , 355[{Acyl-glc}+H]+, 287[aglycone+H]+, 193[Acyl+H]+
447 285,
633 449[M - 1glc +H]+, 287[Aglycone+H]+
130 154 170 86
567 591 607
285 309 325
431, 413, 383, 353, 329,299
449, 431, 329
447 471 487 449
563, 545, 527, 497
485, 473, 461, 443, 425
299
535 559 575
1090 1114 1130
567 591 607
145 169 185
133 157 173
103 127 143
/ / /
181 205 221
148 172 188 104, 133
174 198 214
501[M+Na]+, 317{aglycone+H]+
587 , 317{aglycone+H]+
647 , 479[(M-Rham)+H]+, 317[Aglycone+H]+
96, 97
145 169 185
317 341 357
641 665 681
479 503 519
662 686 702
742 766 782
271 295 311
579 603 619 579
470 494 510
409 433 449
358 , 305[(M-OCH3)+H]+, 160[(M-C6H7O6)+H]+, 130[(M-OCH3-C6H7O6)+H]+
599 623 639
463
121 145 161
164
161 185 201
122 146 162
289 313 329
209 , 160 [(M-HCN)+H]+, 147[(M-C2H2N)+H]+
477 399 [M +H- SO3]+, 237 [M+H-Glc-SO3]+ 446[ESI-]
407 431 447
267 291 307
168 192 208
86
182 206 222
147 171 187
72
393 417 433
253 277 293
445 469 485
136,177
152 176 192
131 155 171
89 113 129
147
/ / /
/ / /
/ / /
/ / /
/ / /
/ / /
351 375 391
/ / /
/ / /
135 159 175
164 188 204 120
120 144 160
135 159 175
297 321 337
281 305 321
271 151,125, 243[M-H-CO]-, 227[M-HCO2]-
313
269 167, 131(Ph-CH=CH-C=O+?) 165, 139, 225
267 291 307
577 601 617 289
865 579, 289
1153 867, 579,289
1441 1155, 867, 579, 289
1729 1143, 1155, 867, 579, 289
2017 1731, 1443,1155, 867, 579, 289
114 138 154 70
153 177 193
315 339 355
87 111 127
84, 171
128 152 168
301 325 341 153, 149, 165, 137 179, 121, 151, 273, 257, 229
302
153, 132, 302
549 505, 301
779 303, 449, 611[Qr+Rha+Glc+H]+
463 487 ,303[aglycone+H]+ 301[ESI-],
447 303
893 749, 603
609 633 ,303, 449
593 617 303 [Qr+H]+, 449 [Qr+Rha+H]+
609 633 465[(M-Rham)+H]+ , 303[Aglycone+H]+, 463[(M-Rham)+H]-, 301[Aglycone+H]-
649, 465, 303
463 487 503 465
625 649 665 649, 465, 303
573 303[aglycone+H]+
825 [M+Na]+,465[M - {feruloyl-Glc}+H]+, 303[aglycone+H]+, 177[feruloyl+H]+
855 369 [sinapoyl-Glc+H]+, 303[aglycone+H]+, 207[sinapoyl+H]+
1017833 [M -1xGlc +H]+, 671[M - 2xglc + H]+, 369 [{sinapoyl-Glc}+H]+, 303[aglycone+H]+, 207[sinapoyl+H]+
609 633 649
973 789 [M -1xGlc +H]+,627 [M - 2Glc+H]+, 465 [M - 3Glc+H]+, 303[aglycone+H]+
811, 627, 465, 303
811 627 [M -1xGlc +H]+,465 [M - 2Glc+H]+, 303[aglycone+H]+
771 795 811
609 633 649
755 779 795
593 617 633
191 215 231 215, 256, 407
647 493[(M-(ara or xylose)+H]+, 331[Aglycone+H]+
661 331[Aglycone+H]+
331 [aglycne+H]+
359 383 399 163
609
383 407 423
137 161 177
299 323 339
299 323 339
/ / /
191 215 231
353 377 393 193
104 128 144 60
160
173 197 213
733 757 773
207 231 247
223 247 263 207
385 409 425
/ / / 310
209 233 249
385 409 425 207
339 363 379 207 223
293 317 333
350 374 390
542 566 582
734 758 774 736
396 420 436
866 890 906
396 420 436
412 436 452
882 906 922
129, 147
144 168 184
201 225 241
415 439 455
411 435 451
117 141 157
341 365 381
176 200 216
181 205 221
197 221 237
371 395 411
317[aglycone+H]+
149 173 189
337 361 377
769 793 809
159
118 142 158 74, 102
125 149 165 253, 270,396, 522
412 436 452
414 438 454
1032 1056 1072 578
712 736 752
341 365 381
720 744 760 722
636 660 676
693 717 733
421 445 461
630 654 670
493, 331
331
323 347 363
582 606 622
577 601 617
672 696 712 674
136 160 176
762 786 802 764
159 183 199 144
203 227 243 188
160 184 200
136 160 176 121, 179, 668
180 204 220 136/165
565 589 605
161 185 201
323 347 363
323 347 363
111 135 151 130, 225, 243, 354
243 267 283 113, 262
347
116 140 156 72
167 191 207
329 353 369 353
151 175 191
313 337 353
329 353 369 353
153 177 193
315 339 355 137
283
567 591 607
123, 353, 333, 685
123, 276, 357
105, 146, 163
name Rt Mw MH+ M-H- MNa+ MK+
Acetic acid 61
Glycine 75 76 74 98 114
Glycine 76
Butyric acid 88 89 87 111 127
Putrescine 88 89 87 111 127
Alanine 2.1 89 90 88 112 128
b-alanine 90
Sarcosine 90
Lactic acid 91
Oxalic acid 90 91 89 113 129
Glycerol 92 93 91 115 131
2-Methylbutyric acid 102 103 101 125 141
3-Methylbutyric acid 102 103 101 125 141
Cadaverine 102 103 101 125 141
Oxobutyric acid (acetoacetic acid) 103
Aminobutyric acid 103 104 102 126 142
Dimethylglycine 104
g-aminobutyric acid (Gaba) 104
3-hydroxy-butyric acid 105
Malonic acid 104 105 103 127 143
Serine 105 106 104 128 144
Benzaldehyde 106 107 105 129 145
Glyceric acid 106 107 105 129 145
Benzyl alcohol 108 109 107 131 147
Cytosine 111 112 110 134 150
Histamine 111 112 110 134 150
Uracil 112 113 111 135 151
Creatinine 114
3-Methyl-2-pentenoic acid 114 115 113 137 153
Proline 115 116 114 138 154
3-Methylvaleric acid 116 117 115 139 155
Fumaric acid 116 117 115 139 155
Fumaric acid 117
Hexanoic acid 116 117 115 139 155
betaine 118
Glycine betaine 117 118 116 140 156
Norvaline 118
Valine 117 118 116 140 156
Succinic acid 118 119 117 141 157
Homoserine 119 120 118 142 158
Homoserine 120
Threonine 119 120 118 142 158
Cysteine 121 122 120 144 160
Phenylethylamine 121 122 120 144 160
2-Phenylethanol 122 123 121 145 161
4-Hydroxybenzaldehyde 122 123 121 145 161
Benzoic acid 122 123 121 145 161
Nicotinamide 122 123 121 145 161
Nicotinamide 123
Nicotinic acid 123 124 122 146 162
4-Hydroxybenzyl alcohol 124 125 123 147 163
Taurine 126
Thymine 126 127 125 149 165
Pyroglutamic acid 130
Pyroglutamic acid (5-oxoproline) 129 130 128 152 168
Agmatine 131
Creatine 132
Hydroxyproline 132
Isoleucine 131 132 130 154 170
Leucine 131 132 130 154 170
Norleucine 132
2-Oxosuccinic acid (oxaloacetic acid) 133
Asparagine 132 133 131 155 171
Glutaric acid 132 133 131 155 171
Ornithine 132 133 131 155 171
Aspartic acid 133 134 132 156 172
Malic acid 134 135 133 157 173
Malic acid 135
Adenine 135 136 134 158 174
Adenine 136
4-Hydroxyacetophenone 136 137 135 159 175
Hypoxanthine 136 137 135 159 175
Phenylacetic acid 136 137 135 159 175
Phenylpropanol 136 137 135 159 175
Threonic acid 137
Anthranilic acid 137 138 136 160 176
Trigonelline 137 138 136 160 176
Tyramine 137 138 136 160 176
4- Hydroxybenzoic acid 138 139 137 161 177
Salicylic acid 138 139 137 161 177
2-Isobutylthiazole 141 142 140 164 180
Spermidine 145 146 144 168 184
147
147
Glutamine 146 147 145 169 185
Lysine 146 147 145 169 185
Myosmine 146 147 145 169 185
Glutamic acid 147 148 146 170 186
cinnamic acid 148 149
Citramalic acid 149
Nornicotine 148 149 147 171 187
Methionine 149 150 148 172 188
Tartartic acid 150 151 149 173 189
2-Oxoglutaric acid 1
Adipic acid 1
Guanine 151 152 150 174 190
Guanine 152
4-Hydroxyphenylpropanol 152 153 151 175 191
Vanillin 152 153 151 175 191
Dopamine 153 154 152 176 192
Dopamine 154
Octapamine 154
Octopamine 153 154 152 176 192
Gentisic acid 154 155 153 177 193
Protocatechuic acid 154 155 153 177 193
Vanillyl alcohol 154 155 153 177 193
Histidine 155 156 154 178 194
159 160 158 182 198
Anatabine 160 161 159 183 199
Tryptamine 160 161 159 183 199
Amino adipic acid 162
Carnitine 162
indole 3-carboxylic acid 161 162 160 184 200
Tryptophol 161 162 160 184 200
Anabasine 162 163 161 185 201
Nicotine 162 163 161 185 201
Umbelliferone 162 163 161 185 201
2-thioxo-1,3-thiazolidine-4-carboxylic acid 163 164 162 186 202
Coumaric acid 164 165 163 187 203
Eugenol 164 165 163 187 203
Phenylalanine 165 166 164 188 204
4-Hydroxyphenylpropionic acid 166 167 165 189 205
Acetovanillone 166 167 165 189 205
Vanillic acid 168 169 167 191 207
1-Methylhistidine 170
3-Methylhistidine 170
Noradrenaline 169 170 168 192 208
Gallic acid 170 171 169 193 209
Aconitic acid 175 157, 197, 219, 238, 371
Arginine 174 175 173 197 213
Shikimic acid 174 175 173 197 213
1-methoxyindole-3-carbaldehyde 175 176 174 198 214
4-methoxyindole-3-carbaldehyde 175 176 174 198 214
8-Methylthiooctylamine 175 176 174 198 214
175 176 174 198 214
Citrulline 176
indole 3-carboxylic acid methyl ester 175 176 174 198 214
methyl indole 3-carboxylic acid 175 176 174 198 214
5-Hydroxytryptamine 176 177 175 199 215
Ascorbic acid 176 177 175 199 215
Ascorbic acid 177
Serotonin 177
Sulforaphan (4-methylsulphinylbutyl-ITC) 177 178 176 200 216
Calystegine A3
Calystegine B2
Aesculetin 178 179 177 201 217
Coniferaldehyde 178 179 177 201 217
Glucosamine 180
Hippuric acid 180 105, 202, 243, 403
Caffeic acid 180 181 179 203 219
Coniferyl alcohol 180 181 179 203 219
Fructose 180 181 179 203 219
Fructose 181
Glucose 180 181 179 203 219
Inositol 180 181 179 203 219
Tyrosine 181 182 180 204 220
4-Hydroxy-3-methoxyphenyl propanol 182 183 181 205 221
Mannitol 182 183 181 205 221
Sorbitol 183
Syringaldehyde 182 183 181 205 221
Normetanephrine 183 184 182 206 222
1-methoxyindole-3-acetonitrile 186 187 185 209 225
3-Phosphoglyceric acid 186 187 185 209 225
4-methoxyindole-3-acetonitrile 186 187 185 209 225
N-MeO-indole-3-acetonitrile 30.8 187 209 , 160 [(M-HCN)+H]+, 147[(M-C2H2N)+H]+
1-methylindole 3-carboxylic acid methyl ester 189 190 188 212 228
Citric acid 192 193 191 215 231
Isocitrate 192 193 191 215 231
Isocitric acid 193
Quinic acid 192 193 191 215 231
Scopoletin 192 193 191 215 231
Ferulic acid 194 195 193 217 233
Glucuronic acid 194 195 193 217 233
Acetosyringone 196 197 195 219 235
Dihydroferulic acid 196 197 195 219 235
Gluconic acid 196 197 195 219 235
Syringic acid 198 199 197 221 237
camalexin 200 201 199 223 239
9-Methylsulphinylnonanenitrile 201 202 200 224 240
Spermine 202 203 201 225 241
Tryptophan 204 205 203 227 243
Sinapaldehyde 208 209 207 231 247
5-Hydroxyferulic acid 210 211 209 233 249
Sinapoyl alcohol 210 211 209 233 249
Hydroxyferulate 212 213
Sinapic acid 224 225 223 247 263
b- alanyl-histidine (Carnosine) 227
Hirsutin (8-methylsulphinyloctyl-ITC) 233 234 232 256 272
Coumaroyl putrescine 234 235 233 257 273
b- alanyl-1 methyl-histidine (Anserine) 241
Cystine 240 241 239 263 279
Heptadecane 240 241 239 263 279
Cytidine 243 244 242 266 282
Uridine 244 245 243 267 283
2-(indol-3-yl)-4,5dihydro-1,3-thiazole-4-carboxyli 246 247 245 269 285
Caffeoyl putrescine 250 251 249 273 289
4-Hydroxybenzoyl malate 254 255 253 277 293
Octadecane 254 255 253 277 293
Fructose-6-phoshate 260 261 259 283 299
Glucose-6-phoshate 260 261 259 283 299
2-Methylbutyric acid glucoside 264 265 263 287 303
3-Methylbutyric acid glucoside 264 265 263 287 303
Feruloyl putrescine 264 265 263 287 303
Adenosine 267 268 266 290 306
Adenosine 268
Benzaldehyde glucoside 268 269 267 291 307
Inosine 268 269 267 291 307
Nonadecane 268 269 267 291 307
Pristane 268 269 267 291 307
Apigenin 270 271 269 293 309
Benzyl alcohol glucoside 270 271 269 293 309
galangin 24.6 271
Genistein 270 271 269 293 309
Pelargonidin 271 271 / / /
pinostrobin 29.7 271 269 167, 131(Ph-CH=CH-C=O+?)
Arbutin 272 273 271 295 311
Naringenin 272 273 271 295 311
naringenin chalcone 272 273
pinobanksin 18.1 273
1-Phoshoglucuronic acid 274 275 273 297 313
3-Methyl-2-pentenoic acid glucoside 276 277 275 299 315
6-Phosphogluconic acid 276 277 275 299 315
Coumaroyl agmatine 276 277 275 299 315
3-Methylvaleric acid glucoside 278 279 277 301 317
Hexanoic acid glucoside 278 279 277 301 317
Coumaroyl aspartate 279 280 278 302 318
Feruloyl choline 280 280 / / /
Eicosane 282 283 281 305 321
Phytane 282 283 281 305 321
Coumaroyl tyramine 283 284 282 306 322
Guanosine 283 284 282 306 322
Guanosine 284
2-Phenylethanol glucoside 284 285 283 307 323
4-Hydroxybenzaldehyde glucoside 284 285 283 307 323
Benzoyl glucose ester 284 285 283 307 323
galangin 3 methylether 25.6 285
2'hyddroxygenistein 286 287
4-Hydroxybenzyl alcohol glucoside 286 287 285 309 325
Cyanidin 287 287 / / /
Kaempferol 286 287 285 309 325
Luteolin 286 287 285 309 325
dihydrokaempferol 288 289
Eriodictyol 288 289 287 311 327
Catechin 290 291 289 313 329
Epicatechin 290 291 289
N-Malonyl tryptophan 290 291 289 313 329
Coumaroyl spermidine 291 292 290 314 330
Coumaroyl hydroxyagmatine 292 293 291 315 331
Sinapoyl putrescine 294 295 293 317 333
Heneicosane 296 297 295 319 335
4-Hydroxyacetophenone glucoside 298 299 297 321 337
Phenylpropanol glucoside 298 299 297 321 337
Coumaroyl octopamine 299 300 298 322 338
4-Hydroxybenzoic acid glucoside 300 301 299 323 339
4-Hydroxybenzoyl glucose 300 301 299 323 339
Peonidin 301 301 / / /
Salicylic acid glucose ester 300 301 299 323 339
Salicylic acid glucoside 300 301 299 323 339
Delphinidin 303 303 / / /
quercetin 302 303 301 325 341
dihydroquercetin 304 305
Gallocatechin 306 307
Caffeoyl spermidine 307 308 306 330 346
Glutathione 307 308 306 330 346
Feruloyl aspartate 309 310 308 332 348
Sinapine (Sinapoyl choline) 310 310 / / /
Docosane 310 311 309 333 349
Caffeoyl tartrate 312 313 311 335 351
Feruloyl tyramine 313 314 312 336 352
4-Hydroxyphenylpropanol glucoside 314 315 313 337 353
Vanillin glucoside 314 315 313 337 353
Gentisic acid glucoside 316 317 315 339 355
Isorhamnetin 316 317 315 339 355
Petunadin 317 317 / / /
Protocatechuic acid glucoside 316 317 315 339 355
quercetin 3-methylether 317
Vanillyl alcohol glucoside 316 317 315 339 355
Myricetin 318 319 317 341 357
dihydroricetin 320 321
Feruloyl spermidine 321 322 320 344 360
Cytidine 5′-monophosphate (CMP) 324
indole-3-carboxylic acid b-D-glucopyranosyl ester 323 324 322 346 362
Tricosane 324 325 323 347 363
Umbelliferone glucoside 324 325 323 347 363
UMP 324 325 323 347 363
Uridine 5′-monophosphate (UMP) 325
5-Hydroxyferuloyl malate 326 327 325 349 365
Coumaric acid glucoside 326 327 325 349 365
Coumaroyl glucose 326 327 325 349 365
Eugenol glucoside 326 327 325 349 365
Feruloyl arabinose 326 327 325 349 365
4-Hydroxyphenylpropionic glucoside 328 329 327 351 367
Acetovanillone glucoside 328 329 327 351 367
Feruloyl octopamine 329 330 328 352 368
Malvadin 331 331 / / /
tricin 331
Vanillic acid glucoside 330 331 329 353 369
Vanilloyl glucose 330 331 329 353 369
335
neoascorbigen 28.8 336 358, 305[(M-OCH3)+H]+, 160[(M-C6H7O6)+H]+, 130[(M-OCH3-C6H7O6)+H]+
Caffeoyl shikimate 336 337 335 359 375
Coumaroyl quinate 338 339 337 361 377
Tetracosane 338 339 337 361 377
wighteone 338 339
6-hydroxyindole-3-carboxylic acid 6-O-b-D-gluco 339 340 338 362 378
6-hydroxyindole-3-carboxylic acid b-D-glucopyran 339 340 338 362 378
Aesculin 340 341 339 363 379
Sinapoyl malate 340 341 339 363 379
Caffeic acid glucoside 342 343 341 365 381
Caffeoyl glucose 342 343 341 365 381
Coniferin 342 343 341 365 381
Sucrose 342 343 341 365 381
Trehalose 342 343 341 365 381
4-Hydroxy-3-methoxyphenylpropanol glucoside 344 345 343 367 383
Adenosine 5′-monophosphate (AMP) 348
AMP 5.43 347 348 346 370 386
Inosine 5′-monophosphate (IMP) 349
Sinapoyl spermidine 351 352 350 374 390
lupinisoflavone 352 353
parvisoflavone 352 353
Pentacosane 352 353 351 375 391
(Chlorogenic acid) 354 355 353 377 393
Chlorogenic acid 354 355 353 377 393
Chlorogenic aicd 355
luteone 354 355
Scopolin 354 355 353 377 393
Ferulic acid glucoside 356 357 355 379 395
Feruloyl glucose 356 357 355 379 395
Acetosyringone glucoside 358 359 357 381 397
Diconiferyl alcohol 358 359 357 381 397
Dihydroferulic acid glucoside 358 359 357 381 397
2-Propenyl glucosinolate = Sinigrin 359 360 358 382 398
Rosmarinic acid 360 361 359 383 399
Guanosine 5′-monophosphate (GMP) 364
Hexacosane 366 367 365 389 405
Feruloyl quinate 368 369 367 391 407
5-Hydroxyferulic acid glucoside 372 373 371 395 411
β-Nicotinamide mononucleotide (MNM)
5-Hydroxyferuloyl glucose 372 373 371 395 411
Syringin (sinapoyl alcohol 4-O-glucoside) 372 373 371 395 411
373 374 372 396 412
3-Hydroxypropyl glucosinolate 377 378 376 400 416
Dicoumaroyl putrescine 380 381 379 403 419
Heptacosane 380 381 379 403 419
SAHomocyteine 384 385 383 407 423
Diferulic acid isomers 386 387 385 409 425
Sinapic acid glucoside 386 387 385 409 425
Sinapoyl glucose 386 387 385 409 425
387 388 386 410 426
389 390 388 412 428
(2S)-2-Hydroxy-3-butenyl glucosinolate = Epiprog 389 390 388 412 428
3-Methylbutyl glucosinolate 389 390 388 412 428
4-Hydroxybutyl glucosinolate 391 392 390 414 430
Octacosane 394 395 393 417 433
Sinigrin 397 398 396 420 436
Solanidine 397 398 396 420 436
SAM 399 399 / / /
3'-O-beta-d-Ribofuranosyl adenosine 399 400 398 422 438
Demissidine 399 400 398 422 438
Desulpho-3-benzoyloxypropyl glucosinolate 401 402 400 424 440
4-Methylpentyl glucosinolate 403 404 402 426 442
Uridine 5′-diphosphate (UDP) 405
407 408 406 430 446
Nonacosane 408 409 407 431 447
2-Methylsulfinylethyl glucosinolate 409 410 408 432 448
409 410 408 432 448
N-Coumaroyl-N'-feruloyl putrescine 410 411 409 433 449
Dicaffeoyl putrescine 412 413 411 435 451
Stigmasterol 412 413 411 435 451
Solasodine 413 414 412 436 452
Tomatidenol 413 414 412 436 452
b-Sitosterol 414 415 413 437 453
Desulpho-4-benzoyloxybutyl glucosinolate 415 416 414 438 454
Tomatidine 415 416 414 438 454
daidzin 416 417 415 455
Stigmastanol 416 417 415 439 455
Hexadecyl ferulate 418 419 417 441 457
421 422 420 444 460
azimine 23.1 423 212[half-molecule+H]+,
Triacontane 422 423 421 445 461
3-Butenyl glucosinolate = Gluconapin
4-Pentenyl glucosinolate = Glucobrassicanapin
(2R)-2-Hydroxy-3-butenyl glucosinolate = Progoitrin
3-Methylthiopropyl glucosinolate = Glucoiberverin
Benzyl glucosinolate = Glucotropaeolin
4-Methylthiobutyl glucosinolate = Glucoerucin
423 424 422 446 462
423 424 422 446 462
6-hydroxyindole-3-carboxylic acid 6-O-(6'-malony 425 426 424 448 464
426 427 425 449 465
Adenosine 5′-diphosphate (ADP) 428
Inosine 5′-diphosphate (IDP) 429
Apigenin-7-O-glucoside 432 433 431 455 471
genistein-7-O-glucoside 432 433
Genistin 432 433 471
Kaempferol rhamnoside 432 433 431
apigenin 6-C-glucoside 433.1 415, 397, 367, 337, 313, 283
435 436 434 458 474
437 438 436 460 476
Dicoumaroyl spermidine 437 438 436 460 476
Diferuloyl putrescine 440 441 439 463 479
Folic acid 441 442 440 464 480
Guanosine 5′-diphosphate (GDP) 444
Octadecyl ferulate 446 447 445 469 485
Cyanidin-3-glucoside 449 449 / / /
448 449 447 471 487
Kaempferol 3-O-glucoside 448 449 447 471 487
luteolin 6-C glucoside 21.2 449 431, 413, 383, 353, 329,299
Luteolin 7-O-glucoside 448 449 447 471 487
quercetin 3-O-rhaqmnoside 448 449 447
449 450 448 472 488
azcarpine 24.9 451 240[half-molecule1+H]+, 212[half-molecule2+H]+
Eriodictyol-7-O-glucoside 450 451 449 473 489
451 452 450 474 490
3'-O-methylluteolin 6-C-glucoside 28.2 463 445, 427, 409, 367, 343, 313
Isorhamnetin rhamnoside 462 463 461
Peonidin-3-glucoside 463 463
7-Methylthioheptyl glucosinolate 463 464 462 486 502
quercetin 3-beta-D-galactoside 464
4-Hydroxyindol-3-ylmethyl glucosinolate = 4-Hyd 464 465 463 487 503
delphinidin-3-glucoside 465 465
quercetin 3-O-glucoside 465 463 487 ,303[aglycone+H]+
Quercetin 4'-O-glucoside 464 465 463 487 503
465 466 464 488 504
1-Methoxy indolyl glutathione 466 467 465 489 505
Dicaffeoyl spermidine 469 470 468 492 508
N-Caffeoyl-N'-dihydrocaffeoyl spermidine 471 472 470 494 510
Di(dihydrocaffeoyl) spermidine 473 474 472 496 512
2-Phenethyl glucosinolate = Gluconasturtiin
3-Methylsulfinylpropyl glucosinolate = Glucoiberin
a1-Sitosterol
5-Methylthiopentyl glucosinolate = Glucoberteroin
4-Methylsulfinylbutyl glucosinolate = Glucoraphanin
Indol-3-ylmethyl glucosinolate = Glucobrassicin
6-Methylthiohexyl glucosinolate = Glucolesquerellin
5-Methylsulfinylpentyl glucosinolate = Glucoalyssin
6-Methylsulfinylhexyl glucosinolate = Glucohesperin
Dicaffeoyl tartrate 474 475 473 497 513
Eicosyl ferulate 474 475 473 497 513
8-Methylthiooctyl glucosinolate 477 478 476 500 516
1-Methoxyindol-3-ylmethyl glucosinolate = Neogl 478 479 477 501 517
478 479 477 501 517
4-Methoxyindol-3-ylmethyl glucosinolate = 4-Met 478 479 477 501 517
carpaine 479 240 [half-molecule+H]+
Isorhamnetin glucoside 478 479 477 501 517
methyl-O-quercetin glucoside 479 501[M+Na]+, 317{aglycone+H]+
petunadin-3-glucoside 479 479
479 480 478 502 518
Myricetin glucoside 480 481 479 503 519
Uridine 5′-triphosphate (UTP) 485
Feruloyl malate (5-8 coupled) coniferyl alcohol 488 489 487 511 527
Heneicosyl ferulate 488 489 487 511 527
tricin-7-O-glycoside 492 493
493 494 492 516 532
493 494 492 516 532
4-Benzoyloxybutyl glucosinolate 495 496 494 518 534
Diferuloyl spermidine 497 498 496 520 536
Disinapoyl putrescine 500 501 499 523 539
Docosyl ferulate 502 503 501 525 541
Feruloyl malate (4-O-8 coupled) coniferyl alcohol 506 507 505 529 545
Malvadin-3-glucoside 507 507
Adenosine 5′-triphosphate (ATP) 508
Inosine 5′-triphosphate (ITP) 509
5-Benzoyloxypentyl glucosinolate 509 510 508 532 548
Dicaffeoyl quinate 516 517 515 539 555
Diconiferyl alcohol glucoside 520 521 519 543 559
6-Benzoyloxyhexyl glucosinolate 523 524 522 546 562
Guanosine 5′-triphosphate (GTP) 524
525 526 524 548 564
Dicaffeoyl spermine 526 527 525 549 565
Di(5OH-feruloyl)spermidine 529 530 528 552 568
Di(dihydrocaffeoyl) spermine 530 531 529 553 569
Cyanidin-3-(6''-malonyl)-glucoside 535 535 / / /
Kaempferol 3-O-malonylglucoside 534 535 533 557 573
b-Carotene 536 537 535 559 575
Lycopene 536 537 535 559 575
541 542 540 564 580
Sinapoyl-(5OH-feruloyl)spermidine 543 544 542 566 582
Hordatine A 550 551 549 573 589
quercetin malonylglucoside 551 573 303[aglycone+H]+
Diferuloyl spermine 554 555 553 577 593
3-Benzoyloxypropyl glucosinolate = Glucomalcomiin
7-Methylsulfinylheptyl glucosinolate = Glucosiberin
(2S)-2-Benzoyloxy-3-butenyl glucosinolate
8-Methylsulfinyloctyl glucosinolate = Glucohirsutin
6'-Benzoyl-4-methylthiobutyl glucosinolate
6'-Benzoyl-4-methylsulfinylbutyl glucosinolate
Disinapoyl spermidine 557 558 556 580 596
Apiin 564 565 563 587 603
methyl-O-quercetin malonylglucoside 565 587 , 317{aglycone+H]+
apigenin 6-C-glucoside 8-C-xyloside 565.2 547, 529, 511, 481, 469, 457, 445, 427, 409
apigenin C-glucoside C-xyloside 565.2
UDPG 566 567 565 589 605
Uridine 5′-diphosphoglucose (UDPG) 567
Lutein 568 569 567 591 607
Lycophyll 568 569 567 591 607
Zeaxanthin 568 569 567 591 607
b-Sitosterol glucoside 576 577 575 599 615
Kaempferol 3-O-a-L-rhamnoside-7-O-a-L-rhamnos 578 579 577 601 617
Pelargonidin-3-rutinoside 579 579 / / /
Procyanidin 578 579 577 601 617
Triferulic acid isomers 578 579 577 601 617
Hordatine B 580 581 579 603 619
Naringin 580 581 579 603 619
luteolin C-glucoside C-xyloside 16.4 581.2 563, 545, 527, 497
luteolin C-glucoside C-xyloside 581.2 485, 473, 461, 443, 425
Tricoumaroyl spermidine 583 584 582 606 622
Kaempferol 3-O-b-D-glucoside-7-O-a-L-rhamnosi 594 595 593 617 633
Kaempferol rhamnoglucoside 594 595 593 617 633
Quercetin 3-O-rhamnoside 7-O-rhamnoside 594 595 593 617 303 [Qr+H]+, 449 [Qr+Rha+H]+
Quercetin-RhaRha 594 595 593 617 633
luteolin C-6-(2" O-rhamnosyl)glucoside 595.2
Eriocitrin 596 597 595 619 635
599 600 598 622 638
Dicoumaroyl caffeoyl spermidine 599 600 598 622 638
Neoxanthin 600 601 599 623 639
3'-O-methylluteolin 6-C-(2" O-rhamno 27.3 609 463, 445, 427, 343
Isorhamnetin dirhamnoside 608 609 607
Hesperidin 610 611 609 633 649
Kaempferol diglucoside 610 611 609 633 649
kaempferol-3-O-sophoroside 24.3 611 633 449[M - 1glc +H]+, 287[Aglycone+H]+
luteolin 6-Cglucosylglucoside 19 611
Quercetin 3-O-glucoside 7-O-rhamnoside 610 611 609 633
Quercetin 3-O-rhamnosylglucoside 610 611 609 633 465[(M-Rham)+H]+ , 303[Aglycone+H]+, 463[(M-Rham)+H]-, 301[Aglycone+H]-
Quercetin rhamnoglucoside 610 611 609 633 649
Quercetin-GluRha 610 611 609 633 649
monoacetyl-4-(alpha-L-rhamnopyranosyloxy)-benxylglucosinol 612
Coumaroyl dicaffeoyl spermidine 615 616 614 638 654
3'-O-methylluteolin 6-C-glucosylgluc 25.3 625 463, 445, 427, 343
isorhamnetin 3-O-rhamnosylglucoside 11.1 624 625 623 647 663
isorhamnetin -hexoside-rhamnoside 624 625 623
isorhamnetin 3-O-glucoside-7-O-rhamnoside 624 625
methyl-O-quercetin rhamnosylglucoside 625 647 , 479[(M-Rham)+H]+, 317[Aglycone+H]+
Rhamnazine [arabinose or xylose]-glucoside 625 647 493[(M-(ara or xylose)+H]+, 331[Aglycone+H]+
Quercetin 3-O-sophoroside 627
6'-Benzoyl-4-benzoyloxybutyl glucosinolate
Quercetin diglucoside 626 627 625 649 665
Tricaffeoyl spermidine 631 632 630 654 670
Tri(dihydrocaffeoyl) spermidine 637 638 636 660 676
Rhamnazine rhamnosylglucoside 639 661 331[Aglycone+H]+
tricin-7-O-neohesperidoside 638 639
Isorhamnetin diglucoside 640 641 639 663 679
Myricetin diglucoside 642 643 641 665 681
NAD 663 664 662 686 702
664 123, 353, 333, 685
665
Triferuloyl spermidine 673 674 672 696 712
Diferuloyl-(5OH-feruloyl)spermidine 689 690 688 712 728
(1,2-Diferuloyl gentiobiose) 694 695 693 717 733
Tri(dihydrocaffeoyl) spermine 694 695 693 717 733
Feruloyl-di(5OH-feruloyl)spermidine 705 706 704 728 744
Tomato cerebroside A 713 714 712 736 752
Tri(5OH-feruloyl)spermidine 721 722 720 744 760
(1-Sinapoyl-2-feruloyl gentiobiose) 724 725 723 747 763
Pel-3-coumaroylrutinoside 725 725 / / /
Sinalbin 734 735 733 757 773
Sinapoyl-di(5OH-feruloyl)spermidine 735 736 734 758 774
Kaempferol 3-O-[6''-O-(rhamnosyl) glucoside] 7- 740 741 739 763 779
Pel-3-rutinose-5-glucoside 741 741 / / /
cyanidin 3-O-[2"-O-xylosylglucoside] 11.6 743
NADP 743 744 742 766 782
744
Disinapoyl-(5OH-feruloyl)spermidine 749 750 748 772 788
(1,2-Disinapoyl gentiobiose) 754 755 753 777 793
Kaempferol 3-O-b[b-D-glucosyl-(1-6)-D-glucosid 756 757 755 779 795
Quercetin 3-O-[6"-O-(rhamnosyl)glucoside] 7-O-rhamnoside 757 779 303, 449, 611[Qr+Rha+Glc+H]+
Quercetin-GluRhaRha 756 757 755 779 795
Trisinapoylspermidine 763 764 762 786 802
Tetraferulic acid isomers 770 771 769 793 809
kaempferol tri-O-[glc or gal] 17.2 773 795, 611[M - 1glc+H]+, 449[M - 2glc +H]+, 287[Aglycone+H]+
Quercetin-3-O-GluGlu-7-O-Rha 772 773 771 795 811
FAD 785 786 784 808 824
isorhamnetin mono-coumaroyl di-O-[gl 28.1 787 809 479[M - {coumaroyl-glc}+H]+, 317[aglycone+H]+, 309[coumaroyl-Glc+H]+, 147[coumaroyl+H]+
Quercetin tri-O-[glc or gal] 789 811, 627, 465, 303
Quercetin tri-O-[glc or gal] 789 811 627 [M -1xGlc +H]+,465 [M - 2Glc+H]+, 303[aglycone+H]+
isorhamnetin tri-O-[glc or gal] 17.6 803 825 641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+
isorhamnetin tri-O-[glc or gal] 19.7 803 825641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+
kaempferol-3-O-(mono-acylated-sopho 25.6 803 825 , 355[{Acyl-glc}+H]+, 287[aglycone+H]+, 193[Acyl+H]+
Quercetin mono-feruloyl-di-O-[glc or gal] 803 825 [M+Na]+,465[M - {feruloyl-Glc}+H]+, 303[aglycone+H]+, 177[feruloyl+H]+
Acylated (16:0) b-Sitosterol glucoside 814 815 813 837 853
isorhamnetin mono-feruloyl di-O-[glc 27.8 817 839, 479[M-{feruloyl-Glc}+H]+, 339[feruloyl-Glc+H]+, 317[Aglycone+H]+, 177[feruloyl+H]+
cyanidin 3-O-[2"-O-xylosylglucoside 15 829 287[Cy]+, 535[Cy+Glc+Mal]+
Quercetin mono-sinapoyl-di-O-[glc or gal] 833 855 369 [sinapoyl-Glc+H]+, 303[aglycone+H]+, 207[sinapoyl+H]+
Acylated (18:2) b-Sitosterol glucoside 838 839 837 861 877
β-Nicotinamide adenine dinucleotide (NAD)
β-Nicotinamide adenine dinucleotide, reduced (NADH)
β-Nicotinamide adenine dinucleotide phosphate (NADP)
Cerebroside B 843 844 842 866 882
a-Chaconine 851 852 850 874 890
Procyanidin trimer 866 867 865
a-Solanine 867 868 866 890 906
b-Solamarine 867 868 866 890 906
Solamargine 867 868 866 890 906
a-Solamarine 883 884 882 906 922
Solasonine 883 884 882 906 922
Pel-3-coumaroylrutinose-5-glucoside 887 887 / / /
cyanidin 3-O-[2"-O-xylosyl6"-O-(p-coumaroyl) 22.4 889 287, 449 [Cy+Glc]+, 727[Cy+Glc+Xyl+Cou]+
Quercetin- rhamnoside dimer 1 894 895 893
(1-Sinapoyl-2,2'-Diferuloyl gentiobiose) 900 901 899 923 939
Kaempferol 3-O-[rhamnosyl-glucosylglucoside] 7 902 903 901 925 757, 741, 595, 516, 449, 433, 309, 287
Pel-3-feruloylrutinose-5-glucoside 917 917 / / /
(1,2'-Disinapoyl-2-feruloyl gentiobiose) 930 931 929 953 969
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl)g 14.6 949
Quercetin tetra-O-[glc or gal] 951 973789 [M -1xGlc +H]+,627 [M - 2Glc+H]+, 465 [M - 3Glc+H]+, 303[aglycone+H]+
(1,2,2'-Trisinapoyl gentiobiose) 960 961 959 983 999
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-coumaroy 23.6 975
isorhamnetin mono-feruloyl tri-O-[glc 23.2 979 1001 817[M - 1glc-H]+, 339[{feruloyl-glc}+H]+, 317[aglycone+H]+
Quercetin mono-sinapoyl-tri-O-[glc or gal] 995 1017833 [M -1xGlc +H]+, 671[M - 2xglc + H]+, 369 [{sinapoyl-Glc}+H]+, 303[aglycone+H]+, 207[sinapoyl+H]+
Dehydrotomatine 1031 1032 1030 1054 1070
Tomatine 1033 1034 1032 1056 1072
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-O-(glucos 16.9 1051 287, 449, 889[Cy+2Glc+Xyl+Cou]+
Lycoperoside A, B or C 1091 1092 1090 1114 1130
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl)- 24.1 1095 287, 535, 975 [Cy+2Glc+Xyl+Cou+Mal]+
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-O-(glucos 17.7 1137
Procyanidin tetramer 1154 1155 1153
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl- 25.3 1181 287, 535, 933 [Cy+Glc+Xyl+Cou+Sin]+
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl-6 18.9 1257 287, 449, 1095[Cy+2Glc+Xyl+Cou+Sin]+
cyanidin 3-O-[2"-O-(6"'-O-(sinapoyl)xylosyl- 19.7 1343
Procyanidin pentamer 1442 1443 1441 1155, 867, 579, 289
Procyanidin hexamer 1730 1731 1729 1143, 1155, 867, 579, 289
Procyanidin heptamer 2018 2019 2017 1731, 1443,1155, 867, 579, 289
choline 104 (M+)
3-caffeloylquinic acid 353
3-indolylmethylglucosinolate 15.2 447
4-alpha-L-rhamnopyrnosyloxy-benxylglucosinolate 570
4-coumaraldehyde
4-coumaric acid
4-coumaroyl CoA
4-coumaryl alcohol
4-hydroxybenzaldehyde
5-caffeoylquinic acid 353
carexane?
dihydrodiconiferyl alcohol glucoside (DCG)
dihydroxycinnamic acid
ethanolamine
ethylene glycol
feruloyl CoA
glucoronoarabinoxylan
hydroxytyrosol
Kaempferol 3-O-[6"-O-(malonyyl)glucoside] 533
kaempferol-3-O-glucoside 447
N-hydoxy-3-indolylmethylglucosinola 13.4 463
N-methoxy-3-indolylmethylglucosinolate 477 399 [M +H- SO3]+, 237 [M+H-Glc-SO3]+
p-hydroxybenzoic acid
pinobanksin 18.1 271
pinobanksin 3-acetate 24.5 313
quercetin 3-O-(6"-malonylglucoside) 549
Rhamnetin (7-methylquercetin) 331 [aglycne+H]+
rutin 10.5 609
sinapoyl CoA
Tamarixetin (4-methylquercetin) 317[aglycone+H]+
tyrosol
β-phenylethylamine
Fragment ESI+ Fragment ESI-
71
72
147
58,145
58,145
60
130, 225, 243, 354
227
70
235
72
72
74
74, 102
164
253, 270,396, 522
84, 171
30, 263
86
86
86
158, 177
159
121, 179, 668
188, 271
129, 169
104, 133
174, 303, 627
136,177
144
98, 116, 144
120
125
152
157, 197, 219, 238, 371
159
160
144, 162
105, 202, 243, 403
136/165
129, 147
, 160 [(M-HCN)+H]+, 147[(M-C2H2N)+H]+
215, 256, 407
176(residue)
188
194 (residue)
207
210
142
112
113, 262
201(M-COOH)+, 160, 144, 142, 115
251
265
136
309
153
153, 165, 105
293
167, 131(Ph-CH=CH-C=O+?)165, 139, 225
217, 147, 131, 114
280
284
152
152, 567
153, 270?
107
287, 153, 133, 165, 121
153, 163
272
275, 233, 147, 130, 129
323/139
139
153, 149, 165, 137179, 121, 151, 273, 257, 229
288
310
314
317[Aglycone+H]+
153, 132, 302
137
112, 346
347
353
353
123, 276, 357
, 305[(M-OCH3)+H]+, 160[(M-C6H7O6)+H]+, 130[(M-OCH3-C6H7O6)+H]+
147
283
179/341
207 223
136
136
163
163
163
299
193
163
152, 727
177
207
97, 96,
255 253
212[half-molecule+H]+,
271
271
287
415, 397, 367, 337, 313, 283
471
431, 413, 383, 353, 329,299
449
303
240[half-molecule1+H]+, 212[half-molecule2+H]+
445, 427, 409, 367, 343, 313
317
302
385(M +H- SO3]+, 223 [M+H-Glc-SO3]+
,303[aglycone+H]+301[ESI-],
465
399 [M +H- SO3]+, 237 [M+H-Glc-SO3]+
240 [half-molecule+H]+
, 317[aglycone+H]+
501[M+Na]+, 317{aglycone+H]+
331
163/499
543
303[aglycone+H]+
, 317{aglycone+H]+
547, 529, 511, 481, 469, 457, 445, 427, 409
287[Km+H]+, 433 [Km+Rha+H]+
289
579
563, 545, 527, 497
485, 473, 461, 443, 425
287, 433
303 [Qr+H]+, 449 [Qr+Rha+H]+
595
463, 445, 427, 343
463, 317
609
, 449[M - 1glc +H]+, 287[Aglycone+H]+
449[M - 1glc +H]+, 287[Aglycone+H]+
449, 431, 329
,303, 449
465[(M-Rham)+H]+ , 303[Aglycone+H]+, 463[(M-Rham)+H]-, 301[Aglycone+H]-
96, 97
463, 445, 427, 343
479[(M-Rham)+H]+, 317[Aglycone+H]+
463, 317
, 479[(M-Rham)+H]+, 317[Aglycone+H]+
493[(M-(ara or xylose)+H]+, 331[Aglycone+H]+
649, 465, 303
649, 465, 303
331[Aglycone+H]+
493, 331
479[M - 1Glc+H]+, 317[aglycone+H]+
123, 353, 333, 685
674
722
736
287, 433, 595 [Km+Rha+Glc+H]+755
287[Cy]+
303, 449, 611[Qr+Rha+Glc+H]+
764
, 611[M - 1glc+H]+, 449[M - 2glc +H]+, 287[Aglycone+H]+
479[M - {coumaroyl-glc}+H]+, 317[aglycone+H]+, 309[coumaroyl-Glc+H]+, 147[coumaroyl+H]+
811, 627, 465, 303
627 [M -1xGlc +H]+,465 [M - 2Glc+H]+, 303[aglycone+H]+
641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+
641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+
, 355[{Acyl-glc}+H]+, 287[aglycone+H]+, 193[Acyl+H]+
825 [M+Na]+,465[M - {feruloyl-Glc}+H]+, 303[aglycone+H]+, 177[feruloyl+H]+
, 479[M-{feruloyl-Glc}+H]+, 339[feruloyl-Glc+H]+, 317[Aglycone+H]+, 177[feruloyl+H]+
287[Cy]+, 535[Cy+Glc+Mal]+
369 [sinapoyl-Glc+H]+, 303[aglycone+H]+, 207[sinapoyl+H]+
579, 289
287, 449 [Cy+Glc]+, 727[Cy+Glc+Xyl+Cou]+
749, 603
757, 741, 595, 516, 449, 433, 309, 287
287, 449,
789 [M -1xGlc +H]+,627 [M - 2Glc+H]+, 465 [M - 3Glc+H]+, 303[aglycone+H]+
287, 535, 727
817[M - 1glc-H]+, 339[{feruloyl-glc}+H]+, 317[aglycone+H]+
833 [M -1xGlc +H]+, 671[M - 2xglc + H]+, 369 [{sinapoyl-Glc}+H]+, 303[aglycone+H]+, 207[sinapoyl+H]+
578
287, 449, 889[Cy+2Glc+Xyl+Cou]+
287, 535, 975 [Cy+2Glc+Xyl+Cou+Mal]+
287, 535, 889
867, 579,289
287, 535, 933 [Cy+Glc+Xyl+Cou+Sin]+
287, 449, 1095[Cy+2Glc+Xyl+Cou+Sin]+
287, 535, 1095
1155, 867, 579, 289
1143, 1155, 867, 579, 289
1731, 1443,1155, 867, 579, 289
191, 179, 135
97, 96
179, 173, 135
489, 285
285,
399 [M +H- SO3]+, 237 [M+H-Glc-SO3]+446[ESI-]
151,125, 243[M-H-CO]-, 227[M-HCO2]-
505, 301
331 [aglycne+H]+
317[aglycone+H]+
105, 146, 163
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