Plant Metabolomics Standards MS Data

name
Rt
Mw
MH+
M-H-
(1,2,2'-Trisinapoyl gentiobiose)
(1,2-Diferuloyl gentiobiose)
(1,2-Disinapoyl gentiobiose)
(1,2'-Disinapoyl-2-feruloyl gentiobiose)
(1-Sinapoyl-2,2'-Diferuloyl gentiobiose)
(1-Sinapoyl-2-feruloyl gentiobiose)
(2R)-2-Hydroxy-3-butenyl glucosinolate = Progoitrin
(2S)-2-Benzoyloxy-3-butenyl glucosinolate
960
961
959
694
695
693
754
755
753
930
931
929
900
901
899
724
725
723
389
390
388
493
494
492
(2S)-2-Hydroxy-3-butenyl glucosinolate = Epiprogoitrin

(Chlorogenic acid)
1-Methoxy indolyl glutathione
1-Methoxyindol-3-ylmethyl glucosinolate = Neoglucobrassicin
1-methoxyindole-3-acetonitrile
1-methoxyindole-3-carbaldehyde
1-Methylhistidine
1-methylindole 3-carboxylic acid methyl ester
1-Phoshoglucuronic acid
2'hyddroxygenistein
2-(indol-3-yl)-4,5dihydro-1,3-thiazole-4-carboxylic acid
2-Isobutylthiazole
2-Methylbutyric acid
2-Methylbutyric acid glucoside
2-Methylsulfinylethyl glucosinolate
389
390
388
354
355
353
466
467
465
478
479
477
186
187
185
175
176
174
170
189
190
188
274
275
273
286
287
246
247
245
141
142
140
102
103
101
264
265
263
409
410
408
2-Oxoglutaric acid 1
147
2-Oxosuccinic acid (oxaloacetic acid)

2-Phenethyl glucosinolate = Gluconasturtiin
133
423
424
422
2-Phenylethanol
2-Phenylethanol glucoside
2-Propenyl glucosinolate = Sinigrin
122
123
121
284
285
283
359
360
358
2-thioxo-1,3-thiazolidine-4-carboxylic acid
3-Benzoyloxypropyl glucosinolate = Glucomalcomiin
3-Butenyl glucosinolate = Gluconapin
163
164
162
478
479
477
373
374
3-caffeloylquinic acid
3-hydroxy-butyric acid
3-Hydroxypropyl glucosinolate
3-indolylmethylglucosinolate
3-Methyl-2-pentenoic acid
3-Methyl-2-pentenoic acid glucoside
3-Methylbutyl glucosinolate
3-Methylhistidine
3-Methylsulfinylpropyl glucosinolate = Glucoiberin
372
353
105
377
378
15.2
376
447
114
115
113
276
277
275
389
390
388
102
103
101
264
265
263
170
423
424
422
3-Methylthiopropyl glucosinolate = Glucoiberverin
407
408
406
3-Methylvaleric acid
3-Methylvaleric acid glucoside
3'-O-beta-d-Ribofuranosyl adenosine
3'-O-methylluteolin 6-C-(2" O-rhamnosyl)glucoside
3'-O-methylluteolin 6-C-glucoside
3'-O-methylluteolin 6-C-glucosylglucoside
3-Phosphoglyceric acid
4- Hydroxybenzoic acid
4-alpha-L-rhamnopyrnosyloxy-benxylglucosinolate
4-Benzoyloxybutyl glucosinolate
116
117
115
278
279
277
400
398
4-coumaraldehyde
4-coumaric acid
4-coumaroyl CoA
4-coumaryl alcohol
4-Hydroxy-3-methoxyphenyl propanol
4-Hydroxy-3-methoxyphenylpropanol glucoside
4-Hydroxyacetophenone
4-Hydroxyacetophenone glucoside
4-hydroxybenzaldehyde
4-Hydroxybenzaldehyde
4-Hydroxybenzaldehyde glucoside
4-Hydroxybenzoic acid glucoside
4-Hydroxybenzoyl glucose
4-Hydroxybenzoyl malate
4-Hydroxybenzyl alcohol
4-Hydroxybenzyl alcohol glucoside
4-Hydroxybutyl glucosinolate
4-Hydroxyindol-3-ylmethyl glucosinolate = 4-Hydroxyglucobrassicin
4-Hydroxyphenylpropanol
4-Hydroxyphenylpropanol glucoside
4-Hydroxyphenylpropionic acid
4-Hydroxyphenylpropionic glucoside
4-Methoxyindol-3-ylmethyl glucosinolate = 4-Methoxyglucobrassicin
4-Methylpentyl glucosinolate
4-Methylsulfinylbutyl glucosinolate = Glucoraphanin
4-Methylthiobutyl glucosinolate = Glucoerucin
4-Pentenyl glucosinolate = Glucobrassicanapin
5-Benzoyloxypentyl glucosinolate
5-caffeoylquinic acid
5-Hydroxyferulic acid
5-Hydroxyferulic acid glucoside
5-Hydroxyferuloyl glucose
5-Hydroxyferuloyl malate
5-Hydroxytryptamine
399
27.3
609
28.2
463
25.3
625
186
187
185
138
139
137
495
496
494
182
183
181
344
345
343
136
137
135
298
299
297
122
123
121
284
285
283
300
301
299
300
301
299
254
255
253
124
125
123
286
287
285
391
392
390
464
465
463
152
153
151
314
315
313
166
167
165
328
329
327
478
479
477
186
187
185
175
176
174
403
404
402
437
438
436
421
422
420
387
388
386
509
510
508
210
211
209
372
373
371
372
373
371
326
327
325
176
177
175
570
353
5-Methylsulfinylpentyl glucosinolate = Glucoalyssin

5-Methylthiopentyl glucosinolate = Glucoberteroin
6'-Benzoyl-4-benzoyloxybutyl glucosinolate
6'-Benzoyl-4-methylsulfinylbutyl glucosinolate
6'-Benzoyl-4-methylthiobutyl glucosinolate
6-Benzoyloxyhexyl glucosinolate
451
452
450
435
436
434
599
600
598
541
542
540
525
526
524
523
524
522
6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)-b-D-glucopyranoside

6-hydroxyindole-3-carboxylic acid 6-O-b-D-glucopyranoside
6-hydroxyindole-3-carboxylic acid b-D-glucopyranosyl ester
6-Methylsulfinylhexyl glucosinolate = Glucohesperin
6-Methylthiohexyl glucosinolate = Glucolesquerellin
425
426
424
339
340
338
339
340
338
465
466
464
449
450
448
6-Phosphogluconic acid
7-Methylsulfinylheptyl glucosinolate = Glucosiberin
7-Methylthioheptyl glucosinolate
8-Methylsulfinyloctyl glucosinolate = Glucohirsutin
8-Methylthiooctyl glucosinolate
276
277
275
479
480
478
463
464
462
493
494
492
477
478
476
8-Methylthiooctylamine
9-Methylsulphinylnonanenitrile
a1-Sitosterol
Acetic acid
Acetosyringone
Acetosyringone glucoside
Acetovanillone
Acetovanillone glucoside
a-Chaconine
Aconitic acid
Acylated (16:0) b-Sitosterol glucoside
Adenine
Adenine
Adenosine
Adenosine
Adenosine 5-diphosphate (ADP)
Adenosine 5-monophosphate (AMP)
Adenosine 5-triphosphate (ATP)
175
176
174
201
202
200
426
427
425
196
197
195
358
359
357
166
167
165
328
329
327
851
852
850
Adipic acid
61
175
814
815
813
838
839
837
136
134
135
136
267
266
428
348
508
Aesculetin
Aesculin
Agmatine
Alanine
Amino adipic acid
Aminobutyric acid
AMP
Anabasine
Anatabine
Anthranilic acid
268
268
147
178
340
179
177
341
339
131
2.1
89
90
88
162
5.43
103
104
102
347
348
346
162
163
161
160
161
159
137
138
136
Apigenin
apigenin 6-C-glucoside
apigenin 6-C-glucoside 8-C-xyloside
apigenin C-glucoside C-xyloside
Apigenin-7-O-glucoside
Apiin
Arbutin
Arginine
Ascorbic acid
Ascorbic acid
a-Solamarine
a-Solanine
Asparagine
Aspartic acid
azcarpine
azimine
b- alanyl-1 methyl-histidine (Anserine)
b- alanyl-histidine (Carnosine)
b-alanine
b-Carotene
Benzaldehyde
Benzaldehyde glucoside
Benzoic acid
Benzoyl glucose ester
Benzyl alcohol
Benzyl alcohol glucoside
Benzyl glucosinolate = Glucotropaeolin
betaine
b-Sitosterol
b-Sitosterol glucoside
b-Solamarine
Butyric acid
Cadaverine
Caffeic acid
Caffeic acid glucoside
Caffeoyl glucose
Caffeoyl putrescine
Caffeoyl shikimate
Caffeoyl spermidine
Caffeoyl tartrate
Calystegine A3
Calystegine B2
camalexin
carexane?
Carnitine
carpaine
Catechin
270
271
269
433.1
565.2
565.2
432
433
431
564
565
563
272
273
271
174
175
173
176
177
175
177
883
884
882
867
868
866
132
133
131
133
134
132
24.9
451
23.1
423
241
227
90
536
537
535
106
107
105
268
269
267
122
123
121
284
285
283
108
109
107
270
271
269
409
410
408
118
414
415
413
576
577
575
867
868
866
88
89
87
102
103
101
180
181
179
342
343
341
342
343
341
250
251
249
336
337
335
307
308
306
312
313
311
159
160
158
175
176
174
200
201
199
162
479
290
291
289
Cerebroside B
Chlorogenic acid
Chlorogenic aicd
choline
cinnamic acid
Citramalic acid
Citric acid
Citrulline
Coniferaldehyde
Coniferin
Coniferyl alcohol
Coumaric acid
Coumaric acid glucoside
Coumaroyl agmatine
Coumaroyl aspartate
Coumaroyl dicaffeoyl spermidine
Coumaroyl glucose
Coumaroyl hydroxyagmatine
Coumaroyl octopamine
Coumaroyl putrescine
Coumaroyl quinate
Coumaroyl spermidine
Coumaroyl tyramine
Creatine
Creatinine
Cyanidin
843
844
842
354
355
353
355
104 (M+)
148
149
149
192
193
178
179
177
342
343
341
180
181
179
164
165
163
326
327
325
276
277
275
279
280
278
615
616
614
326
327
325
292
293
291
299
300
298
234
235
233
338
339
337
291
292
290
284
282
283
132
114
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-glc
18.9
1257
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl-6"-O-(p-O-coumaroyl)glc]5-O-[6""-O-malonylglc
25.3
1181
cyanidin 3-O-[2"-O-(6"'-O-(sinapoyl)xylosyl-6"-O-(p-O-(glcyl)-p-coumaroyl)glc]5-O-(6""-O-malonyl)glc
19.7
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-malonylglc 17.7
1137
16.9
1051
15
829
cyanidin 3-O-[2"-O-xylosylglucoside]5-O-(6"-O-malonyl)glucoside
cyanidin 3-O-[2"-O-xylosylglucoside]5-O-glucoside
Cyanidin-3-(6''-malonyl)-glucoside
Cyanidin-3-glucoside
Cysteine
Cystine
Cytidine
Cytidine 5-monophosphate (CMP)
Cytosine
daidzin
Dehydrotomatine
Delphinidin
1343
cyanidin 3-O-[2"-O-xylosyl6"-O-(p-coumaroyl)glucoside]5-O-glucoside
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-O-(glucosyl)-p-coumaroyl)glucoside]5-O-glc
191
176
11.6
743
535
535
449
449
121
122
120
240
241
239
244
242
243
324
111
112
110
416
417
415
1031
1032
1030
303
303
delphinidin-3-glucoside
Demissidine
Desulpho-3-benzoyloxypropyl glucosinolate
Desulpho-4-benzoyloxybutyl glucosinolate
Di(5OH-feruloyl)spermidine
Di(dihydrocaffeoyl) spermidine
Di(dihydrocaffeoyl) spermine
Dicaffeoyl putrescine
Dicaffeoyl quinate
Dicaffeoyl spermidine
Dicaffeoyl spermine
Dicaffeoyl tartrate
Diconiferyl alcohol
Diconiferyl alcohol glucoside
Dicoumaroyl caffeoyl spermidine
Dicoumaroyl putrescine
Dicoumaroyl spermidine
Diferulic acid isomers
Diferuloyl putrescine
Diferuloyl spermidine
Diferuloyl spermine
Diferuloyl-(5OH-feruloyl)spermidine
dihydrodiconiferyl alcohol glucoside (DCG)
Dihydroferulic acid
Dihydroferulic acid glucoside
dihydrokaempferol
dihydroquercetin
dihydroricetin
dihydroxycinnamic acid
Dimethylglycine
Disinapoyl putrescine
Disinapoyl spermidine
Disinapoyl-(5OH-feruloyl)spermidine
Docosane
Docosyl ferulate
Dopamine
Dopamine
Eicosane
Eicosyl ferulate
Epicatechin
Eriocitrin
Eriodictyol
Eriodictyol-7-O-glucoside
ethanolamine
ethylene glycol
Eugenol
Eugenol glucoside
465
465
399
400
398
401
402
400
415
416
414
529
530
528
473
474
472
530
531
529
412
413
411
516
517
515
469
470
468
526
527
525
474
475
473
358
359
357
520
521
519
599
600
598
380
381
379
437
438
436
386
387
385
440
441
439
497
498
496
554
555
553
689
690
688
196
197
195
358
359
357
288
289
304
305
320
321
104
500
501
499
557
558
556
749
750
748
310
311
309
502
503
501
153
154
152
154
282
283
281
474
475
473
290
291
289
596
597
595
288
289
287
450
451
449
164
165
163
326
327
325
FAD
Ferulic acid
Ferulic acid glucoside
Feruloyl arabinose
Feruloyl aspartate
Feruloyl choline
feruloyl CoA
Feruloyl glucose
Feruloyl malate (4-O-8 coupled) coniferyl alcohol - hydrated form
Feruloyl malate (5-8 coupled) coniferyl alcohol
Feruloyl octopamine
Feruloyl putrescine
Feruloyl quinate
Feruloyl spermidine
Feruloyl tyramine
Feruloyl-di(5OH-feruloyl)spermidine
Folic acid
Fructose
Fructose
Fructose-6-phoshate
Fumaric acid
Fumaric acid
galangin
galangin 3 methylether
Gallic acid
Gallocatechin
g-aminobutyric acid (Gaba)
Genistein
genistein-7-O-glucoside
Genistin
Gentisic acid
Gentisic acid glucoside
Gluconic acid
glucoronoarabinoxylan
Glucosamine
Glucose
Glucose-6-phoshate
Glucuronic acid
Glutamic acid
Glutamine
Glutaric acid
Glutathione
Glyceric acid
Glycerol
Glycine
Glycine
Glycine betaine
785
786
784
194
195
193
356
357
355
326
327
325
309
310
308
280
280
356
357
355
506
507
505
488
489
487
329
330
328
264
265
263
368
369
367
321
322
320
313
314
312
705
706
704
441
442
440
181
179
180
181
260
261
259
116
117
115
117
24.6
271
25.6
285
170
306
171
169
307
104
270
271
269
432
433
432
433
154
155
153
316
317
315
196
197
195
180
180
181
179
260
261
259
194
195
193
147
148
146
146
147
145
132
133
131
307
308
306
106
107
105
92
93
91
76
74
75
76
117
118
116
Guanine
Guanine
Guanosine
Guanosine
Guanosine 5-monophosphate (GMP)
Guanosine 5-diphosphate (GDP)
Guanosine 5-triphosphate (GTP)
Heneicosane
Heneicosyl ferulate
Heptacosane
Heptadecane
Hesperidin
Hexacosane
Hexadecyl ferulate
Hexanoic acid
Hexanoic acid glucoside
Hippuric acid
Hirsutin (8-methylsulphinyloctyl-ITC)
Histamine
Histidine
Homoserine
Homoserine
Hordatine A
Hordatine B
Hydroxyferulate
Hydroxyproline
hydroxytyrosol
Hypoxanthine
Indol-3-ylmethyl glucosinolate = Glucobrassicin
151
indole 3-carboxylic acid

indole 3-carboxylic acid methyl ester
indole-3-carboxylic acid b-D-glucopyranosyl ester
Inosine
Inosine 5-diphosphate (IDP)
Inosine 5-monophosphate (IMP)
Inosine 5-triphosphate (ITP)
Inositol
Isocitrate
Isocitric acid
Isoleucine
Isorhamnetin
isorhamnetin 3-O-rhamnosylglucoside
isorhamnetin -hexoside-rhamnoside
isorhamnetin 3-O-glucoside-7-O-rhamnoside
Isorhamnetin diglucoside
Isorhamnetin rhamnoside
Isorhamnetin dirhamnoside
152
150
152
283
284
282
284
364
444
524
296
297
295
488
489
487
380
381
379
240
241
239
610
611
609
366
367
365
418
419
417
116
117
115
278
279
277
180
233
234
232
111
112
110
155
156
154
119
120
118
120
550
551
549
580
581
579
212
213
132
136
137
135
448
449
447
161
162
160
175
176
174
323
324
322
268
269
267
429
349
509
180
181
179
192
193
191
193
11.1
131
132
130
316
317
315
624
625
623
624
625
623
624
625
640
641
639
462
463
461
608
609
607
Isorhamnetin glucoside
isorhamnetin mono-coumaroyl di-O-[glc or gal]
isorhamnetin mono-feruloyl di-O-[glc or gal]
isorhamnetin mono-feruloyl tri-O-[glc or gal]
isorhamnetin tri-O-[glc or gal]
Kaempferol
Kaempferol 3-O-[6"-O-(malonyyl)glucoside]
Kaempferol 3-O-[6''-O-(rhamnosyl) glucoside] 7-O-rhamnoside
Kaempferol 3-O-[rhamnosyl-glucosylglucoside] 7-O-rhamnoside
Kaempferol 3-O-a-L-rhamnoside-7-O-a-L-rhamnoside
Kaempferol 3-O-b[b-D-glucosyl-(1-6)-D-glucoside]-7-O-a-L-rhamnoside
Kaempferol 3-O-b-D-glucoside-7-O-a-L-rhamnoside
Kaempferol 3-O-glucoside
Kaempferol 3-O-malonylglucoside
Kaempferol diglucoside
Kaempferol rhamnoside
Kaempferol rhamnoglucoside
kaempferol tri-O-[glc or gal]
kaempferol-3-O-(mono-acylated-sophoroside)
kaempferol-3-O-glucoside
kaempferol-3-O-sophoroside
Lactic acid
Leucine
lupinisoflavone
Lutein
Luteolin
luteolin 6-C glucoside
luteolin 6-Cglucosylglucoside
Luteolin 7-O-glucoside
luteolin C-6-(2" O-rhamnosyl)glucoside
luteolin C-glucoside C-xyloside
luteone
Lycopene
Lycoperoside A, B or C
Lycophyll
Lysine
Malic acid
Malic acid
Malonic acid
Malvadin
Malvadin-3-glucoside
Mannitol
Methionine
methyl indole 3-carboxylic acid
methyl-O-quercetin glucoside
478
479
28.1
787
27.8
817
23.2
979
17.6
803
19.7
803
286
287
477
285
533
740
741
739
902
903
901
578
579
577
756
757
755
594
595
593
448
449
447
534
535
533
610
611
609
432
433
431
595
593
594
17.2
773
25.6
803
447
24.3
611
91
131
132
352
353
568
569
567
286
287
285
21.2
130
449
19
611
448
449
447
595.2
16.4
581.2
581.2
354
355
536
537
535
1091
1092
1090
568
569
567
146
147
145
135
133
134
135
104
105
103
331
331
507
507
182
183
181
149
150
148
175
176
174
479
methyl-O-quercetin malonylglucoside
methyl-O-quercetin rhamnosylglucoside
monoacetyl-4-(alpha-L-rhamnopyranosyloxy)-benxylglucosinolate
Myosmine
Myricetin
Myricetin diglucoside
Myricetin glucoside
NAD
NADP
Naringenin
naringenin chalcone
Naringin
N-Caffeoyl-N'-dihydrocaffeoyl spermidine
N-Coumaroyl-N'-feruloyl putrescine
neoascorbigen
Neoxanthin
N-hydoxy-3-indolylmethylglucosinolate
Nicotinamide
Nicotinamide
Nicotine
Nicotinic acid
N-Malonyl tryptophan
N-MeO-indole-3-acetonitrile
N-methoxy-3-indolylmethylglucosinolate
Nonacosane
Nonadecane
Noradrenaline
Norleucine
Normetanephrine
Nornicotine
Norvaline
Octacosane
Octadecane
Octadecyl ferulate
Octapamine
Octopamine
Ornithine
Oxalic acid
parvisoflavone
Oxobutyric acid (acetoacetic acid)
Pel-3-coumaroylrutinose-5-glucoside
Pel-3-coumaroylrutinoside
Pel-3-feruloylrutinose-5-glucoside
Pel-3-rutinose-5-glucoside
Pelargonidin
Pelargonidin-3-rutinoside
Pentacosane
565
625
612
146
147
145
318
319
317
642
643
641
480
481
479
663
664
662
743
744
742
272
273
271
272
273
580
581
579
471
472
470
410
411
409
28.8
336
600
601
13.4
599
463
122
123
121
123
162
163
161
123
124
122
290
291
289
30.8
187
477
408
409
407
268
269
267
169
170
168
132
183
184
182
148
149
147
118
394
395
393
254
255
253
447
445
446
154
153
154
152
132
133
131
90
91
89
352
353
103
887
887
725
725
917
917
741
741
271
271
579
579
352
353
351
Peonidin
Peonidin-3-glucoside
Petunadin
petunadin-3-glucoside
Phenylacetic acid
Phenylalanine
Phenylethylamine
Phenylpropanol
Phenylpropanol glucoside
p-hydroxybenzoic acid
Phytane
pinobanksin
pinobanksin
pinobanksin 3-acetate
pinostrobin
Pristane
Procyanidin
Procyanidin trimer
Procyanidin tetramer
Procyanidin pentamer
Procyanidin hexamer
Procyanidin heptamer
Proline
Protocatechuic acid
Protocatechuic acid glucoside
Putrescine
Pyroglutamic acid
Pyroglutamic acid (5-oxoproline)
quercetin
quercetin 3-beta-D-galactoside
quercetin 3-methylether
quercetin 3-O-(6"-malonylglucoside)
Quercetin 3-O-[6"-O-(rhamnosyl)glucoside] 7-O-rhamnoside
quercetin 3-O-glucoside
quercetin 3-O-rhaqmnoside
Quercetin- rhamnoside dimer 1
Quercetin 3-O-glucoside 7-O-rhamnoside
Quercetin 3-O-rhamnoside 7-O-rhamnoside
Quercetin 3-O-rhamnosylglucoside
Quercetin 3-O-sophoroside
Quercetin 4'-O-glucoside
Quercetin diglucoside
quercetin malonylglucoside
Quercetin mono-feruloyl-di-O-[glc or gal]
Quercetin mono-sinapoyl-di-O-[glc or gal]
Quercetin mono-sinapoyl-tri-O-[glc or gal]
Quercetin rhamnoglucoside
301
301
463
463
317
317
479
479
136
137
135
165
166
164
121
122
120
136
137
135
298
299
297
282
283
281
18.1
/
/
273
18.1
271
24.5
313
29.7
271
269
268
269
267
578
579
577
866
867
865
1154
1155
1153
1442
1443
1441
1730
1731
1729
2018
2019
2017
115
116
114
154
155
153
316
317
315
89
87
88
130
129
130
128
302
303
301
464
317
549
757
465
463
448
449
447
894
895
893
610
611
609
594
595
593
610
611
609
627
464
626
465
463
627
625
551
803
833
995
610
611
609
Quercetin tetra-O-[glc or gal]

Quercetin tri-O-[glc or gal]
Quercetin-3-O-GluGlu-7-O-Rha
Quercetin-GluRha
Quercetin-GluRhaRha
Quercetin-RhaRha
Quinic acid
Rhamnazine [arabinose or xylose]-glucoside
Rhamnazine rhamnosylglucoside
Rhamnetin (7-methylquercetin)
Rosmarinic acid
rutin
SAHomocyteine
Salicylic acid
Salicylic acid glucose ester
Salicylic acid glucoside
SAM
Sarcosine
Scopoletin
Scopolin
Serine
Serotonin
Shikimic acid
Sinalbin
Sinapaldehyde
Sinapic acid
Sinapic acid glucoside
Sinapine (Sinapoyl choline)
Sinapoyl alcohol
sinapoyl CoA
Sinapoyl glucose
Sinapoyl malate
Sinapoyl putrescine
Sinapoyl spermidine
Sinapoyl-(5OH-feruloyl)spermidine
Sinapoyl-di(5OH-feruloyl)spermidine
Sinigrin
Solamargine
Solanidine
Solasodine
Solasonine
Sorbitol
Spermidine
Spermine
Stigmastanol
Stigmasterol
951
789
789
772
773
771
610
611
609
756
757
755
594
595
593
192
193
191
625
639
360
361
10.5
359
609
384
385
383
138
139
137
300
301
299
300
301
299
399
399
90
192
193
191
354
355
353
105
106
104
177
174
175
173
734
735
733
208
209
207
224
225
223
386
387
385
310
310
210
211
209
386
387
385
340
341
339
294
295
293
351
352
350
543
544
542
735
736
734
397
398
396
867
868
866
397
398
396
413
414
412
884
882
883
183
145
146
144
202
203
201
416
417
415
412
413
411
Succinic acid
Sucrose
Sulforaphan (4-methylsulphinylbutyl-ITC)
Syringaldehyde
Syringic acid
Syringin (sinapoyl alcohol 4-O-glucoside)
Tamarixetin (4-methylquercetin)
Tartartic acid
Taurine
Tetracosane
Tetraferulic acid isomers
Threonic acid
Threonine
Thymine
Tomatidenol
Tomatidine
Tomatine
Tomato cerebroside A
Trehalose
Tri(5OH-feruloyl)spermidine
Tri(dihydrocaffeoyl) spermidine
Tri(dihydrocaffeoyl) spermine
Triacontane
Tricaffeoyl spermidine
tricin
tricin-7-O-neohesperidoside
tricin-7-O-glycoside
Tricosane
Tricoumaroyl spermidine
Triferulic acid isomers
Triferuloyl spermidine
Trigonelline
Trisinapoylspermidine
Tryptamine
Tryptophan
Tryptophol
Tyramine
Tyrosine
tyrosol
UDPG
Umbelliferone
Umbelliferone glucoside
UMP
Uracil
Uridine
Uridine 5-diphosphate (UDP)
Uridine 5-triphosphate (UTP)
118
119
117
342
343
341
177
178
176
182
183
181
198
199
197
372
373
371
150
151
149
126
338
339
337
770
771
769
137
119
120
118
126
127
125
413
414
412
415
416
414
1033
1034
1032
713
714
712
342
343
341
721
722
720
637
638
636
694
695
693
422
423
421
631
632
630
331
638
639
492
493
324
325
323
583
584
582
578
579
577
673
674
672
137
138
136
763
764
762
160
161
159
204
205
203
161
162
160
137
138
136
181
182
180
566
567
565
162
163
161
324
325
323
324
325
323
112
113
111
245
243
244
405
485
Uridine 5-diphosphoglucose (UDPG)

Uridine 5-monophosphate (UMP)
Valine
Vanillic acid
Vanillic acid glucoside
Vanillin
Vanillin glucoside
Vanilloyl glucose
Vanillyl alcohol
Vanillyl alcohol glucoside
wighteone
Zeaxanthin
-Nicotinamide adenine dinucleotide (NAD)
-Nicotinamide adenine dinucleotide phosphate (NADP)
-Nicotinamide adenine dinucleotide, reduced (NADH)
-Nicotinamide mononucleotide (MNM)
-phenylethylamine
567
325
117
118
116
168
169
167
330
331
329
152
153
151
314
315
313
330
331
329
154
155
153
316
317
315
338
339
568
569
664
744
665
335
567
MNa+
MK+
983
999
717
733
777
793
953
969
923
939
747
763
412
428
516
532
412
428
377
393
489
505
501
517
209
225
198
214
212
228
297
313
269
285
164
180
125
141
287
303
432
448
Fragment ESI+
Fragment ESI-
163
201(M-COOH)+, 160, 144, 142, 115
188, 271
446
462
145
161
307
323
382
398
186
202
501
517
396
412
191, 179, 135
400
416
137
153
299
315
412
428
125
141
287
303
125
446
462
430
446
139
155
301
317
422
438
463, 445, 427, 343
445, 427, 409, 367, 343, 313
463, 445, 427, 343
209
225
161
177
518
534
205
221
367
383
159
175
321
337
145
161
307
323
323
339
323/139
323
339
139
277
293
147
163
309
325
414
430
487
503
175
191
337
353
189
205
351
367
501
517
209
225
198
214
426
442
460
476
444
460
410
426
532
548
233
249
395
411
395
411
349
365
199
215
97, 96
107
385(M +H- SO3]+, 223 [M+H-Glc-SO3]+
399 [M +H- SO3]+, 237 [M+H-Glc-SO3]+
179, 173, 135
474
490
458
474
622
638
564
580
548
564
546
562
448
464
362
378
362
378
488
504
472
488
299
315
502
518
486
502
516
532
500
516
198
214
224
240
449
465
219
235
381
397
189
205
351
367
874
890
837
853
861
877
158
174
157, 197, 219, 238, 371
158, 177
290
306
136
309
136
129, 169
201
217
363
379
112
128
179/341
98, 116, 144
126
142
370
386
185
201
183
199
160
176
136
293
309
153
415, 397, 367, 337, 313, 283
547, 529, 511, 481, 469, 457, 445, 427, 409
455
471
587
603
295
311
197
213
199
215
906
922
890
906
155
171
156
172
240[half-molecule1+H]+, 212[half-molecule2+H]+
212[half-molecule+H]+,
142
210
72
559
575
129
145
291
307
145
161
307
323
131
147
293
309
432
448
97, 96,
235
437
453
599
615
890
906
111
127
125
141
203
219
365
381
365
381
273
289
359
375
330
346
335
351
182
198
198
214
223
239
251
240 [half-molecule+H]+
313
329
272
866
882
377
393
163
163
215
231
159
201
217
365
381
203
219
187
203
349
365
299
315
302
318
638
654
349
365
315
331
322
338
257
273
361
377
314
330
306
322
217, 147, 131, 114
275, 233, 147, 130, 129
147
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]+
144
160
263
279
266
282
112
112, 346
134
150
1054
1070
455
255
253
422
438
424
440
438
454
552
568
496
512
553
569
435
451
539
555
492
508
549
565
497
513
381
397
543
559
622
638
403
419
460
476
409
425
463
479
520
536
577
593
712
728
219
235
381
397
163/499
543
58,145
523
539
580
596
772
788
333
349
525
541
176
192
305
321
497
513
619
635
311
327
473
489
187
203
349
365
595
153, 163
808
824
217
233
379
395
349
365
332
348
379
395
529
545
511
527
352
368
287
303
265
391
407
177
344
360
336
352
728
744
464
480
203
219
283
299
139
155
176(residue)
280
314
153, 165, 105

153, 270?
193
209
152
288
58,145
293
309
293
271
471
177
193
339
355
219
235
271
144, 162
203
219
283
299
217
233
170
186
169
185
155
171
330
346
129
145
115
131
98
114
71
140
156
174
190
174, 303, 627
306
322
152
152, 567
152, 727
319
335
511
527
403
419
263
279
633
649
389
405
441
457
139
155
301
317
609
105, 202, 243, 403
256
272
134
150
178
194
142
158
74
573
589
603
619
194 (residue)
86
159
175
471
487
184
200
198
214
346
362
291
307
203
219
215
231
154
170
339
355
317[Aglycone+H]+
647
663
479[(M-Rham)+H]+, 317[Aglycone+H]+
463, 317
663
679
479[M - 1Glc+H]+, 317[aglycone+H]+

317
463, 317
501
517
, 317[aglycone+H]+
479[M
809 - {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]+
309
325
287, 153, 133, 165, 121

489, 285
763
779
287, 433, 595 [Km+Rha+Glc+H]+
925
757, 741, 595, 516, 449, 433, 309, 287
601
617
779
795
617
633
287, 433
471
487
471
557
573
633
649
287[Km+H]+, 433 [Km+Rha+H]+
, 449[M - 1glc +H]+, 287[Aglycone+H]+

287
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]+

285,
633
449[M - 1glc +H]+, 287[Aglycone+H]+
154
170
591
607
309
325
86
431, 413, 383, 353, 329,299

449, 431, 329
471
487
449
563, 545, 527, 497

485, 473, 461, 443, 425
299
559
575
1114
1130
591
607
169
185
157
173
127
143
205
221
172
188
198
214
104, 133
501[M+Na]+, 317{aglycone+H]+
755
587
, 317{aglycone+H]+
647
, 479[(M-Rham)+H]+, 317[Aglycone+H]+
96, 97
169
185
341
357
665
681
503
519
686
702
766
782
295
311
603
619
494
510
433
449
358
579
, 305[(M-OCH3)+H]+, 160[(M-C6H7O6)+H]+, 130[(M-OCH3-C6H7O6)+H]+
623
639
145
161
164
185
201
146
162
313
329
209
, 160 [(M-HCN)+H]+, 147[(M-C2H2N)+H]+

399 [M +H- SO3]+, 237 [M+H-Glc-SO3]+
431
447
291
307
192
208
86
206
222
171
187
417
433
277
293
469
485
72
136,177
176
192
155
171
113
129
147
375
391
446[ESI-]
159
175
188
204
144
160
159
175
321
337
305
321
120
151,125, 243[M-H-CO]-, 227[M-HCO2]167, 131(Ph-CH=CH-C=O+?)
291
307
601
617
165, 139, 225
289
579, 289
867, 579,289
1155, 867, 579, 289
1143, 1155, 867, 579, 289
1731, 1443,1155, 867, 579, 289
138
154
177
193
339
355
111
127
70
84, 171
152
168
325
341
153, 149, 165, 137
179, 121, 151, 273, 257, 229
302
153, 132, 302
505, 301
779
303, 449, 611[Qr+Rha+Glc+H]+
487
,303[aglycone+H]+
301[ESI-],
303
749, 603
633
,303, 449
617
303 [Qr+H]+, 449 [Qr+Rha+H]+
633 465[(M-Rham)+H]+ , 303[Aglycone+H]+, 463[(M-Rham)+H]-, 301[Aglycone+H]649, 465, 303
487
503
649
665
573
465
649, 465, 303
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]+
833 [M
1017
-1xGlc +H]+, 671[M - 2xglc + H]+, 369 [{sinapoyl-Glc}+H]+, 303[aglycone+H]+, 207[sinapoyl+H]+
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]+
795
811
633
649
779
795
617
633
215
231
215, 256, 407
647
493[(M-(ara or xylose)+H]+, 331[Aglycone+H]+
661
331[Aglycone+H]+
331 [aglycne+H]+
383
399
407
423
161
177
323
339
323
339
215
231
377
393
193
128
144
60
197
213
757
773
231
247
247
263
409
425
163
160
207
233
249
409
425
207
363
379
207
317
333
374
390
566
582
758
774
420
436
890
906
420
436
436
452
906
922
310
736
129, 147
168
184
225
241
439
455
435
451
223
141
157
365
381
200
216
205
221
221
237
395
411
173
189
361
377
793
809
142
158
74, 102
149
165
253, 270,396, 522
436
452
438
454
1056
1072
736
752
365
381
744
760
660
676
717
733
445
461
654
670
317[aglycone+H]+
159
578
722
493, 331
331
347
363
606
622
601
617
696
712
160
176
786
802
764
183
199
144
227
243
188
184
200
160
176
121, 179, 668
204
220
136/165
589
605
185
201
347
363
347
363
135
151
130, 225, 243, 354
267
283
113, 262
674
347
140
156
191
207
353
369
175
191
337
353
353
369
177
193
339
355
72
353
353
137
283
591
607
123, 353, 333, 685
123, 276, 357

105, 146, 163
name
Acetic acid
Glycine
Glycine
Butyric acid
Putrescine
Alanine
b-alanine
Sarcosine
Lactic acid
Oxalic acid
Glycerol
Cadaverine
Oxobutyric acid (acetoacetic acid)
Aminobutyric acid
Dimethylglycine
g-aminobutyric acid (Gaba)
3-hydroxy-butyric acid
Malonic acid
Serine
Benzaldehyde
Glyceric acid
Benzyl alcohol
Cytosine
Histamine
Uracil
Creatinine
3-Methyl-2-pentenoic acid
Proline
3-Methylvaleric acid
Fumaric acid
Fumaric acid
Hexanoic acid
betaine
Glycine betaine
Norvaline
Valine
Succinic acid
Homoserine
Homoserine
Threonine
Cysteine
Phenylethylamine
Rt
Mw
MH+
M-H-
MNa+
MK+
74
98
114
61
75
76
76
2.1
88
89
87
111
127
88
89
87
111
127
89
90
88
112
128
90
90
91
90
91
89
113
129
92
93
91
115
131
102
103
101
125
141
102
103
101
125
141
102
103
101
125
141
102
126
142
103
103
104
104
104
105
104
105
103
127
143
105
106
104
128
144
106
107
105
129
145
106
107
105
129
145
108
109
107
131
147
111
112
110
134
150
111
112
110
134
150
112
113
111
135
151
114
114
115
113
137
153
115
116
114
138
154
116
117
115
139
155
116
117
115
139
155
115
139
155
116
140
156
117
116
117
118
117
118
118
117
118
116
140
156
118
119
117
141
157
119
120
118
142
158
120
119
120
118
142
158
121
122
120
144
160
121
122
120
144
160
2-Phenylethanol
4-Hydroxybenzaldehyde
Benzoic acid
Nicotinamide
Nicotinamide
Nicotinic acid
4-Hydroxybenzyl alcohol
Taurine
Thymine
Pyroglutamic acid
Pyroglutamic acid (5-oxoproline)
Agmatine
Creatine
Hydroxyproline
Isoleucine
Leucine
Norleucine
2-Oxosuccinic acid (oxaloacetic acid)
Asparagine
Glutaric acid
Ornithine
Aspartic acid
Malic acid
Malic acid
Adenine
Adenine
4-Hydroxyacetophenone
Hypoxanthine
Phenylacetic acid
Phenylpropanol
Threonic acid
Anthranilic acid
Trigonelline
Tyramine
4- Hydroxybenzoic acid
Salicylic acid
2-Isobutylthiazole
Spermidine
2-Oxoglutaric acid
Adipic acid
122
123
121
145
161
122
123
121
145
161
122
123
121
145
161
123
121
145
161
124
122
146
162
125
123
147
163
125
149
165
128
152
168
122
123
123
124
126
126
130
129
130
131
132
132
131
132
130
154
170
131
132
130
154
170
132
133
132
133
131
155
171
132
133
131
155
171
132
133
131
155
171
133
134
132
156
172
135
133
157
173
134
158
174
134
135
135
136
136
136
137
135
159
175
136
137
135
159
175
136
137
135
159
175
136
137
135
159
175
137
137
138
136
160
176
137
138
136
160
176
137
138
136
160
176
138
139
137
161
177
138
139
137
161
177
141
142
140
164
180
145
146
144
168
184
147
Glutamine
Lysine
Myosmine
Glutamic acid
cinnamic acid
Citramalic acid
127
147
146
147
145
169
185
146
147
145
169
185
146
147
145
169
185
147
148
146
170
186
148
149
149
Nornicotine
Methionine
Tartartic acid
Guanine
Guanine
4-Hydroxyphenylpropanol
Vanillin
Dopamine
Dopamine
Octapamine
Octopamine
Gentisic acid
Protocatechuic acid
Vanillyl alcohol
Histidine
Calystegine A3
Anatabine
Tryptamine
Amino adipic acid
Carnitine
indole 3-carboxylic acid
Tryptophol
Anabasine
Nicotine
Umbelliferone
2-thioxo-1,3-thiazolidine-4-carboxylic acid
Coumaric acid
Eugenol
Phenylalanine
4-Hydroxyphenylpropionic acid
Acetovanillone
Vanillic acid
1-Methylhistidine
3-Methylhistidine
Noradrenaline
Gallic acid
Aconitic acid
Arginine
Shikimic acid
8-Methylthiooctylamine
Calystegine B2
Citrulline
indole 3-carboxylic acid methyl ester
methyl indole 3-carboxylic acid
5-Hydroxytryptamine
148
149
147
171
187
149
150
148
172
188
150
151
149
173
189
152
150
174
190
151
152
152
153
151
175
191
152
153
151
175
191
153
154
152
176
192
154
154
153
154
152
176
192
154
155
153
177
193
154
155
153
177
193
154
155
153
177
193
155
156
154
178
194
159
160
158
182
198
160
161
159
183
199
161
159
183
199
160
162
162
161
162
160
184
200
161
162
160
184
200
162
163
161
185
201
162
163
161
185
201
162
163
161
185
201
163
164
162
186
202
164
165
163
187
203
164
165
163
187
203
165
166
164
188
204
166
167
165
189
205
166
167
165
189
205
168
169
167
191
207
170
170
169
170
168
192
208
170
171
169
193
209
175
157, 197, 219, 238, 371
174
175
173
197
213
174
175
173
197
213
175
176
174
198
214
175
176
174
198
214
175
176
174
198
214
175
176
174
198
214
176
175
176
174
198
214
175
176
174
198
214
176
177
175
199
215
Ascorbic acid
Ascorbic acid
Serotonin
Sulforaphan (4-methylsulphinylbutyl-ITC)
Aesculetin
Coniferaldehyde
Glucosamine
Hippuric acid
Caffeic acid
Coniferyl alcohol
Fructose
Fructose
Glucose
Inositol
Tyrosine
4-Hydroxy-3-methoxyphenyl propanol
Mannitol
Sorbitol
Syringaldehyde
Normetanephrine
3-Phosphoglyceric acid
N-MeO-indole-3-acetonitrile
30.8
1-methylindole 3-carboxylic acid methyl ester
Citric acid
Isocitrate
Isocitric acid
Quinic acid
Scopoletin
Ferulic acid
Glucuronic acid
Acetosyringone
Dihydroferulic acid
Gluconic acid
Syringic acid
camalexin
9-Methylsulphinylnonanenitrile
Spermine
Tryptophan
Sinapaldehyde
5-Hydroxyferulic acid
Sinapoyl alcohol
Hydroxyferulate
Sinapic acid
b- alanyl-histidine (Carnosine)
Hirsutin (8-methylsulphinyloctyl-ITC)
176
177
175
199
215
177
177
177
178
176
200
216
178
179
177
201
217
178
179
177
201
217
180
180
105, 202, 243, 403
180
181
179
203
219
180
181
179
203
219
180
181
179
203
219
181
180
181
179
203
219
180
181
179
203
219
181
182
180
204
220
182
183
181
205
221
182
183
181
205
221
183
182
183
181
205
221
183
184
182
206
222
186
187
185
209
225
186
187
185
209
225
187
185
186
187
209
209
225
, 160 [(M-HCN)+H]+, 147[(M-C2H2N)+H
189
190
188
212
228
192
193
191
215
231
192
193
191
215
231
193
192
193
191
215
231
192
193
191
215
231
194
195
193
217
233
194
195
193
217
233
196
197
195
219
235
196
197
195
219
235
196
197
195
219
235
198
199
197
221
237
200
201
199
223
239
201
202
200
224
240
202
203
201
225
241
204
205
203
227
243
208
209
207
231
247
210
211
209
233
249
210
211
209
233
249
212
213
223
247
263
232
256
272
224
225
227
233
234
Coumaroyl putrescine
234
b- alanyl-1 methyl-histidine (Anserine)
Cystine
240
Heptadecane
240
Cytidine
243
Uridine
244
2-(indol-3-yl)-4,5dihydro-1,3-thiazole-4-carboxylic acid 246
Caffeoyl putrescine
250
4-Hydroxybenzoyl malate
254
Octadecane
254
Fructose-6-phoshate
260
Glucose-6-phoshate
260
264
264
Feruloyl putrescine
264
Adenosine
267
Adenosine
Benzaldehyde glucoside
268
Inosine
268
Nonadecane
268
Pristane
268
Apigenin
270
Benzyl alcohol glucoside
270
galangin
24.6
Genistein
270
Pelargonidin
271
29.7
pinostrobin
Arbutin
272
Naringenin
272
naringenin chalcone
272
18.1
pinobanksin
1-Phoshoglucuronic acid
274
3-Methyl-2-pentenoic acid glucoside
276
6-Phosphogluconic acid
276
Coumaroyl agmatine
276
3-Methylvaleric acid glucoside
278
Hexanoic acid glucoside
278
Coumaroyl aspartate
279
Feruloyl choline
280
Eicosane
282
Phytane
282
Coumaroyl tyramine
283
Guanosine
283
Guanosine
2-Phenylethanol glucoside
284
4-Hydroxybenzaldehyde glucoside
284
Benzoyl glucose ester
284
235
233
257
273
241
239
263
279
241
239
263
279
244
242
266
282
245
243
267
283
247
245
269
285
251
249
273
289
255
253
277
293
255
253
277
293
261
259
283
299
261
259
283
299
265
263
287
303
265
263
287
303
265
263
287
303
268
266
290
306
269
267
291
307
269
267
291
307
269
267
291
307
269
267
291
307
271
269
293
309
271
269
293
309
269
293
309
241
268
271
271
271
271
269
273
271
295
311
273
271
295
311
275
273
297
313
277
275
299
315
277
275
299
315
277
275
299
315
279
277
301
317
279
277
301
317
280
278
302
318
167, 131(Ph-CH=CH-C=O+?)
273
273
280
283
281
305
321
283
281
305
321
284
282
306
322
284
282
306
322
285
283
307
323
285
283
307
323
285
283
307
323
284
galangin 3 methylether
25.6
2'hyddroxygenistein
4-Hydroxybenzyl alcohol glucoside
Cyanidin
Kaempferol
Luteolin
dihydrokaempferol
Eriodictyol
Catechin
Epicatechin
N-Malonyl tryptophan
Coumaroyl spermidine
Coumaroyl hydroxyagmatine
Sinapoyl putrescine
Heneicosane
4-Hydroxyacetophenone glucoside
Phenylpropanol glucoside
Coumaroyl octopamine
4-Hydroxybenzoic acid glucoside
4-Hydroxybenzoyl glucose
Peonidin
Salicylic acid glucose ester
Salicylic acid glucoside
Delphinidin
quercetin
dihydroquercetin
Gallocatechin
Caffeoyl spermidine
Glutathione
Feruloyl aspartate
Sinapine (Sinapoyl choline)
Docosane
Caffeoyl tartrate
Feruloyl tyramine
4-Hydroxyphenylpropanol glucoside
Vanillin glucoside
Gentisic acid glucoside
Isorhamnetin
Petunadin
Protocatechuic acid glucoside
quercetin 3-methylether
Vanillyl alcohol glucoside
Myricetin
dihydroricetin
Feruloyl spermidine
Cytidine 5-monophosphate (CMP)
indole-3-carboxylic acid b-D-glucopyranosyl ester
285
286
287
286
287
287
287
286
287
285
309
325
286
287
285
309
325
288
289
288
289
287
311
327
290
291
289
313
329
290
291
289
290
291
289
313
329
291
292
290
314
330
292
293
291
315
331
294
295
293
317
333
296
297
295
319
335
298
299
297
321
337
298
299
297
321
337
299
300
298
322
338
300
301
299
323
339
300
301
299
323
339
301
301
300
301
299
323
339
300
301
299
323
339
303
303
302
303
301
325
341
304
305
306
307
307
308
306
330
346
307
308
306
330
346
309
310
308
332
348
310
310
310
311
309
333
349
312
313
311
335
351
313
314
312
336
352
314
315
313
337
353
314
315
313
337
353
316
317
315
339
355
316
317
315
339
355
317
317
316
317
315
339
355
285
309
325
317
316
317
315
339
355
318
319
317
341
357
320
321
320
344
360
322
346
362
321
322
324
323
324
Tricosane
Umbelliferone glucoside
UMP
Uridine 5-monophosphate (UMP)
5-Hydroxyferuloyl malate
Coumaric acid glucoside
Coumaroyl glucose
Eugenol glucoside
Feruloyl arabinose
4-Hydroxyphenylpropionic glucoside
Acetovanillone glucoside
Feruloyl octopamine
Malvadin
tricin
Vanillic acid glucoside
Vanilloyl glucose
-Nicotinamide mononucleotide (MNM)
324
325
323
347
363
324
325
323
347
363
324
325
323
347
363
325
326
327
325
349
365
326
327
325
349
365
326
327
325
349
365
326
327
325
349
365
326
327
325
349
365
328
329
327
351
367
328
329
327
351
367
329
330
328
352
368
331
331
331
330
331
329
353
369
330
331
329
353
369
neoascorbigen
28.8
Caffeoyl shikimate
336
Coumaroyl quinate
338
Tetracosane
338
wighteone
338
6-hydroxyindole-3-carboxylic acid 6-O-b-D-glucopyranoside
339
6-hydroxyindole-3-carboxylic acid b-D-glucopyranosyl ester
339
Aesculin
340
Sinapoyl malate
340
Caffeic acid glucoside
342
Caffeoyl glucose
342
Coniferin
342
Sucrose
342
Trehalose
342
4-Hydroxy-3-methoxyphenylpropanol glucoside
344
Adenosine 5-monophosphate (AMP)
AMP
5.43
347
Inosine 5-monophosphate (IMP)
Sinapoyl spermidine
351
lupinisoflavone
352
parvisoflavone
352
Pentacosane
352
(Chlorogenic acid)
354
Chlorogenic acid
354
Chlorogenic aicd
luteone
354
Scopolin
354
Ferulic acid glucoside
356
Feruloyl glucose
356
Acetosyringone glucoside
358
335
336
, 305[(M-OCH3)+H]+,
358
160[(M-C6H7O6)+H]+, 130[(M-O
337
335
359
375
339
337
361
377
339
337
361
377
340
338
362
378
340
338
362
378
341
339
363
379
341
339
363
379
343
341
365
381
343
341
365
381
343
341
365
381
343
341
365
381
343
341
365
381
345
343
367
383
346
370
386
350
374
390
353
351
375
391
355
353
377
393
355
353
377
393
355
353
377
393
357
355
379
395
357
355
379
395
359
357
381
397
339
348
348
349
352
353
353
355
355
Diconiferyl alcohol
Dihydroferulic acid glucoside
358
359
357
381
397
358
359
357
381
397
2-Propenyl glucosinolate = Sinigrin
359
360
358
382
398
Rosmarinic acid
Guanosine 5-monophosphate (GMP)
Hexacosane
Feruloyl quinate
5-Hydroxyferulic acid glucoside
5-Hydroxyferuloyl glucose
Syringin (sinapoyl alcohol 4-O-glucoside)
360
361
359
383
399
364
366
367
365
389
405
368
369
367
391
407
372
373
371
395
411
372
373
371
395
411
372
373
371
395
411
3-Butenyl glucosinolate = Gluconapin

3-Hydroxypropyl glucosinolate
373
374
372
396
412
377
378
376
400
416
Dicoumaroyl putrescine
Heptacosane
SAHomocyteine
Diferulic acid isomers
Sinapic acid glucoside
Sinapoyl glucose
4-Pentenyl glucosinolate =
Glucobrassicanapin
(2R)-2-Hydroxy-3-butenyl
glucosinolate = Progoitrin
380
381
379
403
419
380
381
379
403
419
384
385
383
407
423
386
387
385
409
425
386
387
385
409
425
386
387
385
409
425
387
388
386
410
426
389
390
388
412
428
(2S)-2-Hydroxy-3-butenyl glucosinolate = Epiprogoitrin 389

3-Methylbutyl glucosinolate
389
4-Hydroxybutyl glucosinolate
391
390
388
412
428
390
388
412
428
392
390
414
430
Octacosane
Sinigrin
Solanidine
SAM
3'-O-beta-d-Ribofuranosyl adenosine
Demissidine
Desulpho-3-benzoyloxypropyl glucosinolate
4-Methylpentyl glucosinolate
394
395
393
417
433
397
398
396
420
436
397
398
396
420
436
399
399
399
400
398
422
438
399
400
398
422
438
401
402
400
424
440
404
402
426
442
403
Uridine 5-diphosphate (UDP)

3-Methylthiopropyl glucosinolate =
Glucoiberverin
407
408
406
430
446
Nonacosane
408
409
407
431
447
2-Methylsulfinylethyl glucosinolate
Benzyl glucosinolate =
Glucotropaeolin
409
410
408
432
448
409
410
408
432
448
N-Coumaroyl-N'-feruloyl putrescine
Dicaffeoyl putrescine
Stigmasterol
Solasodine
Tomatidenol
410
411
409
433
449
412
413
411
435
451
412
413
411
435
451
413
414
412
436
452
413
414
412
436
452
405
b-Sitosterol
Desulpho-4-benzoyloxybutyl glucosinolate
Tomatidine
daidzin
Stigmastanol
Hexadecyl ferulate
4-Methylthiobutyl glucosinolate =
Glucoerucin
azimine
Triacontane
2-Phenethyl glucosinolate =
Gluconasturtiin
3-Methylsulfinylpropyl glucosinolate
= Glucoiberin
414
415
413
437
453
415
416
414
438
454
415
416
414
438
454
416
417
415
416
417
415
439
455
418
419
417
441
457
421
422
420
444
460
23.1
455
423
422
423
421
445
461
423
424
422
446
462
423
424
422
446
462
6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)-b-D-glucopyranoside

425
426
a1-Sitosterol
426
427
Adenosine 5-diphosphate (ADP)
428
Inosine 5-diphosphate (IDP)
429
Apigenin-7-O-glucoside
432
433
genistein-7-O-glucoside
432
433
Genistin
432
433
Kaempferol rhamnoside
432
433
apigenin 6-C-glucoside
433.1
5-Methylthiopentyl glucosinolate =
Glucoberteroin
435
436
4-Methylsulfinylbutyl glucosinolate =
Glucoraphanin
437
438
424
448
464
425
449
465
431
455
471
Dicoumaroyl spermidine
Diferuloyl putrescine
Folic acid
Guanosine 5-diphosphate (GDP)
Octadecyl ferulate
Cyanidin-3-glucoside
Indol-3-ylmethyl glucosinolate =
Glucobrassicin
437
438
440
441
Kaempferol 3-O-glucoside
luteolin 6-C glucoside
Luteolin 7-O-glucoside
quercetin 3-O-rhaqmnoside
6-Methylthiohexyl glucosinolate =
Glucolesquerellin
471
431
415, 397, 367, 337, 313, 283
434
458
474
436
460
476
436
460
476
441
439
463
479
442
440
464
480
444
446
447
445
469
485
449
449
448
449
447
471
487
448
449
447
471
487
21.2
449
448
449
447
448
449
447
450
448
449
azcarpine
Eriodictyol-7-O-glucoside
5-Methylsulfinylpentyl glucosinolate
= Glucoalyssin
24.9
3'-O-methylluteolin 6-C-glucoside
Isorhamnetin rhamnoside
Peonidin-3-glucoside
7-Methylthioheptyl glucosinolate
28.2
431, 413, 383, 353, 329,299
471
472
451
487
488
240[half-molecule1+H]+, 212[half-molecule
450
451
449
473
489
451
452
450
474
490
463
462
463
463
463
463
464
445, 427, 409, 367, 343, 313
461
462
486
502
quercetin 3-beta-D-galactoside
464
4-Hydroxyindol-3-ylmethyl glucosinolate = 4-Hydroxyglucobrassicin
464
465
delphinidin-3-glucoside
465
465
quercetin 3-O-glucoside
465
Quercetin 4'-O-glucoside
464
465
6-Methylsulfinylhexyl glucosinolate =
Glucohesperin
465
466
463
487
503
463
487
463
487
503
,303[aglycone+H]+
464
488
504
466
467
465
489
505
469
470
468
492
508
471
472
470
494
510
473
474
472
496
512
474
475
473
497
513
474
475
473
497
513
477
478
476
500
516
479
477
501
517
479
477
501
517
4-Methoxyindol-3-ylmethyl glucosinolate = 4-Methoxyglucobrassicin

478
479
carpaine
479
Isorhamnetin glucoside
478
479
methyl-O-quercetin glucoside
479
petunadin-3-glucoside
479
479
7-Methylsulfinylheptyl glucosinolate
= Glucosiberin
479
480
477
501
517
478
502
518
Myricetin glucoside
Uridine 5-triphosphate (UTP)
Feruloyl malate (5-8 coupled) coniferyl alcohol
Heneicosyl ferulate
tricin-7-O-glycoside
(2S)-2-Benzoyloxy-3-butenyl
glucosinolate
8-Methylsulfinyloctyl glucosinolate =
Glucohirsutin
4-Benzoyloxybutyl glucosinolate
479
503
519
1-Methoxy indolyl glutathione

Dicaffeoyl spermidine
N-Caffeoyl-N'-dihydrocaffeoyl spermidine
Di(dihydrocaffeoyl) spermidine
Dicaffeoyl tartrate
Eicosyl ferulate
8-Methylthiooctyl glucosinolate
1-Methoxyindol-3-ylmethyl glucosinolate = Neoglucobrassicin

478
3-Benzoyloxypropyl glucosinolate =
Glucomalcomiin
478
480
Guanosine 5-triphosphate (GTP)

6'-Benzoyl-4-methylthiobutyl
glucosinolate
477
501
517
485
488
489
487
511
527
488
489
487
511
527
492
493
493
494
492
516
532
493
494
492
516
532
495
496
494
518
534
498
496
520
536
501
499
523
539
503
501
525
541
507
505
529
545
510
508
532
548
516
517
515
539
555
520
521
519
543
559
523
524
522
546
562
524
548
564
Diferuloyl spermidine
497
Disinapoyl putrescine
500
Docosyl ferulate
502
Feruloyl malate (4-O-8 coupled) coniferyl alcohol - hydrated
506 form
Malvadin-3-glucoside
507
Adenosine 5-triphosphate (ATP)
Inosine 5-triphosphate (ITP)
5-Benzoyloxypentyl glucosinolate
509
Dicaffeoyl quinate
Diconiferyl alcohol glucoside
6-Benzoyloxyhexyl glucosinolate
481
507
508
509
524
525
526
Dicaffeoyl spermine
Di(5OH-feruloyl)spermidine
Di(dihydrocaffeoyl) spermine
Cyanidin-3-(6''-malonyl)-glucoside
Kaempferol 3-O-malonylglucoside
b-Carotene
Lycopene
6'-Benzoyl-4-methylsulfinylbutyl
glucosinolate
526
527
525
549
565
529
530
528
552
568
530
531
529
553
569
535
535
534
535
533
557
573
536
537
535
559
575
536
537
535
559
575
541
542
540
564
580
Sinapoyl-(5OH-feruloyl)spermidine
Hordatine A
quercetin malonylglucoside
Diferuloyl spermine
Disinapoyl spermidine
Apiin
methyl-O-quercetin malonylglucoside
apigenin 6-C-glucoside 8-C-xyloside
apigenin C-glucoside C-xyloside
UDPG
Uridine 5-diphosphoglucose (UDPG)
Lutein
Lycophyll
Zeaxanthin
b-Sitosterol glucoside
Kaempferol 3-O-a-L-rhamnoside-7-O-a-L-rhamnoside
Pelargonidin-3-rutinoside
Procyanidin
Triferulic acid isomers
Hordatine B
Naringin
16.4
Tricoumaroyl spermidine
Kaempferol 3-O-b-D-glucoside-7-O-a-L-rhamnoside
Kaempferol rhamnoglucoside
Quercetin 3-O-rhamnoside 7-O-rhamnoside
Quercetin-RhaRha
luteolin C-6-(2" O-rhamnosyl)glucoside
Eriocitrin
6'-Benzoyl-4-benzoyloxybutyl
glucosinolate
543
544
542
566
582
550
551
549
573
589
Dicoumaroyl caffeoyl spermidine

Neoxanthin
3'-O-methylluteolin 6-C-(2" O-rhamnosyl)glucoside
27.3
Isorhamnetin dirhamnoside
Hesperidin
Kaempferol diglucoside
551
573
303[aglycone+H]+
554
555
553
577
593
557
558
556
580
596
565
563
587
603
564
565
587
565.2
, 317{aglycone+H]+
547, 529, 511, 481, 469, 457, 445, 427,
565.2
566
567
565
589
605
567
568
569
567
591
607
568
569
567
591
607
568
569
567
591
607
576
577
575
599
615
578
579
577
601
617
579
579
578
579
577
601
617
578
579
577
601
617
580
581
579
603
619
580
581
579
603
619
581.2
563, 545, 527, 497
581.2
485, 473, 461, 443, 425
583
584
582
606
622
594
595
593
617
633
594
595
593
617
633
594
595
593
617
595
593
617
633
594
303 [Qr+H]+, 449 [Qr+Rha+H]+
595.2
596
597
595
619
635
599
600
598
622
638
599
600
598
622
638
600
601
599
623
639
609
463, 445, 427, 343
608
609
607
610
611
609
633
649
610
611
609
633
649
kaempferol-3-O-sophoroside
24.3
luteolin 6-Cglucosylglucoside
19
Quercetin 3-O-glucoside 7-O-rhamnoside
610
Quercetin 3-O-rhamnosylglucoside
610
Quercetin rhamnoglucoside
610
Quercetin-GluRha
610
monoacetyl-4-(alpha-L-rhamnopyranosyloxy)-benxylglucosinolate
Coumaroyl dicaffeoyl spermidine
615
3'-O-methylluteolin 6-C-glucosylglucoside 25.3
isorhamnetin 3-O-rhamnosylglucoside
11.1
624
isorhamnetin -hexoside-rhamnoside
624
isorhamnetin 3-O-glucoside-7-O-rhamnoside
624
methyl-O-quercetin rhamnosylglucoside
Rhamnazine [arabinose or xylose]-glucoside
Quercetin 3-O-sophoroside
Quercetin diglucoside
626
Tricaffeoyl spermidine
631
Tri(dihydrocaffeoyl) spermidine
637
Rhamnazine rhamnosylglucoside
tricin-7-O-neohesperidoside
638
Isorhamnetin diglucoside
640
Myricetin diglucoside
642
NAD
663
-Nicotinamide adenine dinucleotide (NAD)
-Nicotinamide adenine dinucleotide, reduced (NADH)
611
Triferuloyl spermidine
673
Diferuloyl-(5OH-feruloyl)spermidine
689
(1,2-Diferuloyl gentiobiose)
694
Tri(dihydrocaffeoyl) spermine
694
Feruloyl-di(5OH-feruloyl)spermidine
705
Tomato cerebroside A
713
Tri(5OH-feruloyl)spermidine
721
(1-Sinapoyl-2-feruloyl gentiobiose)
724
Pel-3-coumaroylrutinoside
725
Sinalbin
734
Sinapoyl-di(5OH-feruloyl)spermidine
735
Kaempferol 3-O-[6''-O-(rhamnosyl) glucoside] 7-O-rhamnoside
740
Pel-3-rutinose-5-glucoside
741
cyanidin 3-O-[2"-O-xylosylglucoside]5-O-glucoside
11.6
NADP
743
-Nicotinamide adenine dinucleotide phosphate (NADP)
674
672
696
712
690
688
712
728
695
693
717
733
695
693
717
733
706
704
728
744
714
712
736
752
722
720
744
760
725
723
747
763
633
611
611
609
633
611
609
611
609
633
649
611
609
633
649
614
638
654
465[(M-Rham)+H]+
633
, 303[Aglycone+H]+, 463[(M-Rham)+
612
616
625
463, 445, 427, 343
625
623
625
623
647
663
625
625
647
, 479[(M-Rham)+H]+, 317[Aglycone+H
625
647
493[(M-(ara or xylose)+H]+, 331[Aglycone
627
627
625
649
665
632
630
654
670
638
636
660
676
639
661
331[Aglycone+H]+
639
641
639
663
679
643
641
665
681
664
662
686
702
664
123, 353, 333, 685
665
725
735
733
757
773
736
734
758
774
741
739
763
779
741
742
766
782
748
772
788
753
777
793
755
779
795
743
744
744
Disinapoyl-(5OH-feruloyl)spermidine
749
750
(1,2-Disinapoyl gentiobiose)
754
755
Kaempferol 3-O-b[b-D-glucosyl-(1-6)-D-glucoside]-7-O-a-L-rhamnoside
756
757
Quercetin 3-O-[6"-O-(rhamnosyl)glucoside] 7-O-rhamnoside
757
Quercetin-GluRhaRha
756
757
Trisinapoylspermidine
763
764
779
303, 449, 611[Qr+Rha+Glc+H]+
755
779
795
762
786
802
Tetraferulic acid isomers

770
kaempferol tri-O-[glc or gal]
17.2
Quercetin-3-O-GluGlu-7-O-Rha
772
FAD
785
isorhamnetin mono-coumaroyl di-O-[glc or28.1
gal]
17.6
19.7
kaempferol-3-O-(mono-acylated-sophoroside)
25.6
Quercetin mono-feruloyl-di-O-[glc or gal]
814
isorhamnetin mono-feruloyl di-O-[glc or gal]
27.8
cyanidin 3-O-[2"-O-xylosylglucoside]5-O-(6"-O-malonyl)glucoside
15
Quercetin mono-sinapoyl-di-O-[glc or gal]
838
Cerebroside B
843
a-Chaconine
851
Procyanidin trimer
866
a-Solanine
867
b-Solamarine
867
Solamargine
867
a-Solamarine
883
Solasonine
883
Pel-3-coumaroylrutinose-5-glucoside
887
771
769
793
773
809
795, 611[M - 1glc+H]+, 449[M - 2glc +H]+, 287[Agl
773
771
795
811
786
784
808
824
787
479[M - {coumaroyl-glc}+H]+,
809
317[aglycone+H]+, 309[coumaroyl-
789
811, 627, 465, 303
789
811627 [M -1xGlc +H]+,465 [M - 2Glc+H]+, 303[ag
803
825 641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[agly
803
825 641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[agly
803
825 , 355[{Acyl-glc}+H]+, 287[aglycone+H]+, 193[
803
825 [M+Na]+,465[M - {feruloyl-Glc}+H]+, 303[aglycone+
815
813
817
837
853
, 479[M-{feruloyl-Glc}+H]+,
839
339[feruloyl-Glc+H]+, 317[Aglyco
829
287[Cy]+, 535[Cy+Glc+Mal]+
833
855
369 [sinapoyl-Glc+H]+, 303[aglycone+H]+, 207[s
839
837
861
877
844
842
866
882
852
850
874
890
867
865
868
866
890
906
868
866
890
906
868
866
890
906
884
882
906
922
884
882
906
922
887
cyanidin 3-O-[2"-O-xylosyl6"-O-(p-coumaroyl)glucoside]5-O-glucoside
22.4
889
Quercetin- rhamnoside dimer 1

894
(1-Sinapoyl-2,2'-Diferuloyl gentiobiose)
900
Kaempferol 3-O-[rhamnosyl-glucosylglucoside] 7-O-rhamnoside
902
Pel-3-feruloylrutinose-5-glucoside
917
(1,2'-Disinapoyl-2-feruloyl gentiobiose)
930
895
893
901
899
923
903
901
925
917
931
929
953
969
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl)glc]5-O-glc
14.6
949
Quercetin tetra-O-[glc or gal]

(1,2,2'-Trisinapoyl gentiobiose)
951
287, 449 [Cy+Glc]+, 727[Cy+Glc+Xyl+C
939
757, 741, 595, 516, 449, 433, 309, 28
789 [M973
-1xGlc +H]+,627 [M - 2Glc+H]+, 465 [M - 3Glc+H]
960
961
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-coumaroyl)glucoside]5-O-malonylglc
23.6
975
isorhamnetin mono-feruloyl tri-O-[glc or gal]

23.2
Quercetin mono-sinapoyl-tri-O-[glc or gal]
Dehydrotomatine
Tomatine
979
1001
817[M - 1glc-H]+, 339[{feruloyl-glc}+H]+, 317[ag
995
833 [M -1xGlc +H]+,

1017
671[M - 2xglc + H]+, 369 [{sinapoyl-Glc}+H]+, 303
1031
1033
999
1030
1054
1070
1034
1032
1056
1072
1051
Lycoperoside A, B or C
1092
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl)-6"-O-(p-coumaroyl)glc]5-O-glc
24.1
983
1032
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-O-(glucosyl)-p-coumaroyl)glucoside]5-O-glc
16.9
1091
959
287, 449, 889[Cy+2Glc+Xyl+Cou]+
1090
1095
1114
1130
287, 535, 975 [Cy+2Glc+Xyl+Cou+Ma
cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-O-(glucosyl)-p-coumaroyl)glucoside]5-O-[6"'-O-malonylglc
17.7
1137
Procyanidin tetramer
1154
1155
1153
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl-6"-O-(p-O-coumaroyl)glc]5-O-[6""-O-malonylglc
25.3
1181
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl)xylosyl-6"-O-(p-O-(glucosyl)-p-coumaroyl)glc]5-O-glc
18.9
1257
cyanidin 3-O-[2"-O-(6"'-O-(sinapoyl)xylosyl-6"-O-(p-O-(glcyl)-p-coumaroyl)glc]5-O-(6""-O-malonyl)glc
19.7
1343
287, 535, 933 [Cy+Glc+Xyl+Cou+Sin]
287, 449, 1095[Cy+2Glc+Xyl+Cou+Sin
Procyanidin pentamer
Procyanidin hexamer
Procyanidin heptamer
choline
3-caffeloylquinic acid
3-indolylmethylglucosinolate
15.2
4-alpha-L-rhamnopyrnosyloxy-benxylglucosinolate
4-coumaraldehyde
4-coumaric acid
4-coumaroyl CoA
4-coumaryl alcohol
4-hydroxybenzaldehyde
5-caffeoylquinic acid
carexane?
dihydrodiconiferyl alcohol glucoside (DCG)
dihydroxycinnamic acid
ethanolamine
ethylene glycol
feruloyl CoA
glucoronoarabinoxylan
hydroxytyrosol
Kaempferol 3-O-[6"-O-(malonyyl)glucoside]
kaempferol-3-O-glucoside
N-hydoxy-3-indolylmethylglucosinolate 13.4
N-methoxy-3-indolylmethylglucosinolate
p-hydroxybenzoic acid
18.1
pinobanksin
pinobanksin 3-acetate
24.5
quercetin 3-O-(6"-malonylglucoside)
Rhamnetin (7-methylquercetin)
rutin
10.5
sinapoyl CoA
Tamarixetin (4-methylquercetin)
tyrosol
-phenylethylamine
1442
1443
1441
1155, 867, 579, 289
1730
1731
1729
1143, 1155, 867, 579, 289
2018
2019
2017
1731, 1443,1155, 867, 579, 289
104 (M+)
353
447
570
353
533
447
463
477
399 [M +H- SO3]+, 237 [M+H-Glc-SO3
271
313
549
331 [aglycne+H]+
609
317[aglycone+H]+
Fragment ESI+
71
72
147
58,145
58,145
60
130, 225, 243, 354

227
70
235
72
72
74
74, 102
Fragment ESI-
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,

179,
137
121, 151, 273, 257, 229
288
310
314
317[Aglycone+H]+
153, 132, 302

137
112, 346
347
353
353
123, 276, 357
3)+H]+, 160[(M-C6H7O6)+H]+, 130[(M-OCH3-C6H7O6)+H]+
147
283
179/341
207
136
136
163
163
163
299
193
223
163
152, 727
177
207
97, 96,
255
253
271
271
287
415, 397, 367, 337, 313, 283
471
431, 413, 383, 353, 329,299
449
303
40[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]+

, 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, 431, 329
,303, 449
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
[M - 1glc+H]+, 449[M - 2glc +H]+, 287[Aglycone+H]+
}+H]+, 317[aglycone+H]+, 309[coumaroyl-Glc+H]+, 147[coumaroyl+H]+

811, 627, 465, 303
M -1xGlc +H]+,465 [M - 2Glc+H]+, 303[aglycone+H]+
[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+
[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+
5[{Acyl-glc}+H]+, 287[aglycone+H]+, 193[Acyl+H]+
65[M - {feruloyl-Glc}+H]+, 303[aglycone+H]+, 177[feruloyl+H]+
c}+H]+, 339[feruloyl-Glc+H]+, 317[Aglycone+H]+, 177[feruloyl+H]+

287[Cy]+, 535[Cy+Glc+Mal]+
napoyl-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,
+H]+,627 [M - 2Glc+H]+, 465 [M - 3Glc+H]+, 303[aglycone+H]+
287, 535, 727
M - 1glc-H]+, 339[{feruloyl-glc}+H]+, 317[aglycone+H]+

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

Plant Metabolomics Standards MS Data

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Plant Metabolomics Standards MS Data

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name

(2S)-2-Hydroxy-3-butenyl glucosinolate = Epiprogoitrin

2-Oxosuccinic acid (oxaloacetic acid)

3-Methylthiopropyl glucosinolate = Glucoiberverin

5-Methylsulfinylpentyl glucosinolate = Glucoalyssin

6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)-b-D-glucopyranoside

cyanidin 3-O-[2"-O-xylosyl-6"-O-(p-O-(glucosyl)-p-coumaroyl)glucoside]5-O-[6"'-O-malonylglc 17.7

indole 3-carboxylic acid

Quercetin tetra-O-[glc or gal]

Uridine 5-diphosphoglucose (UDPG)

201(M-COOH)+, 160, 144, 142, 115

385(M +H- SO3]+, 223 [M+H-Glc-SO3]+

399 [M +H- SO3]+, 237 [M+H-Glc-SO3]+

179, 173, 135

157, 197, 219, 238, 371

98, 116, 144

217, 147, 131, 114

275, 233, 147, 130, 129

153, 165, 105

105, 202, 243, 403

479[M - 1Glc+H]+, 317[aglycone+H]+

817[M - 1glc-H]+, 339[{feruloyl-glc}+H]+, 317[aglycone+H]+

641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+

641[M - 1Glc+H]+, 479[M - 2Glc+H]+317[aglycone+H]+

287, 153, 133, 165, 121

287, 433, 595 [Km+Rha+Glc+H]+

757, 741, 595, 516, 449, 433, 309, 287

287[Km+H]+, 433 [Km+Rha+H]+

, 449[M - 1glc +H]+, 287[Aglycone+H]+

, 611[M - 1glc+H]+, 449[M - 2glc +H]+, 287[Aglycone+H]+

, 355[{Acyl-glc}+H]+, 287[aglycone+H]+, 193[Acyl+H]+

449[M - 1glc +H]+, 287[Aglycone+H]+

431, 413, 383, 353, 329,299

563, 545, 527, 497

, 305[(M-OCH3)+H]+, 160[(M-C6H7O6)+H]+, 130[(M-OCH3-C6H7O6)+H]+

, 160 [(M-HCN)+H]+, 147[(M-C2H2N)+H]+

151,125, 243[M-H-CO]-, 227[M-HCO2]167, 131(Ph-CH=CH-C=O+?)

165, 139, 225

153, 149, 165, 137

179, 121, 151, 273, 257, 229

303, 449, 611[Qr+Rha+Glc+H]+

303 [Qr+H]+, 449 [Qr+Rha+H]+

633 465[(M-Rham)+H]+ , 303[Aglycone+H]+, 463[(M-Rham)+H]-, 301[Aglycone+H]649, 465, 303

825 [M+Na]+,465[M - {feruloyl-Glc}+H]+, 303[aglycone+H]+, 177[feruloyl+H]+

369 [sinapoyl-Glc+H]+, 303[aglycone+H]+, 207[sinapoyl+H]+

789 [M -1xGlc +H]+,627 [M - 2Glc+H]+, 465 [M - 3Glc+H]+, 303[aglycone+H]+

627 [M -1xGlc +H]+,465 [M - 2Glc+H]+, 303[aglycone+H]+

215, 256, 407

493[(M-(ara or xylose)+H]+, 331[Aglycone+H]+

253, 270,396, 522

121, 179, 668

130, 225, 243, 354

123, 276, 357

157, 197, 219, 238, 371

105, 202, 243, 403

, 160 [(M-HCN)+H]+, 147[(M-C2H2N)+H

2-Propenyl glucosinolate = Sinigrin

3-Butenyl glucosinolate = Gluconapin

(2S)-2-Hydroxy-3-butenyl glucosinolate = Epiprogoitrin 389

Uridine 5-diphosphate (UDP)

6-hydroxyindole-3-carboxylic acid 6-O-(6'-malonyl)-b-D-glucopyranoside

431, 413, 383, 353, 329,299

445, 427, 409, 367, 343, 313