| ReSpect |
ACCESSION
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Procyanidin B1; MS2; Q-Tof; [M-H]-
2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PT204590 | |
| RECORD_TITLE | Procyanidin B1; MS2; Q-Tof; [M-H]- | |
| DATE | 2008.7.28 | |
| AUTHORS | Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. | |
| COPYRIGHT | Copyright(C) 2009 Plant Science Center, RIKEN | |
| COMMENTS | Build 1 2009/06/24 | |
| COMMENTS | Acquisition and generation of the data is financially supported in part by CREST/JST. | |
| STRUCTURE_FILE_NAME | N/A | |
| CH$ NAME | Procyanidin B1 | |
| CH$ NAME | (-)-Epicatechin-(4-beta-8)-(+)-catechin | |
| CH$ NAME | cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane) | |
| CH$ NAME | (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]chroman-3,5,7-triol | |
| CH$ COMPOUND_CLASS | CLASS1 | Tannin |
| CH$ COMPOUND_CLASS | CLASS2 | Proanthocyanidin |
| CH$ FORMULA | C30H26O12 | |
| CH$ EXACT_MASS | 578.53 | |
| CH$ LINK | CAS | 20315-25-7 |
| CH$ SMILES | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O | |
| CH$ IUPAC | InChI=1/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 | |
| AC$ INSTRUMENT | Q-Tof Premier, Waters | |
| AC$ INSTRUMENT_TYPE | N/A | |
| AC$ ANALYTICAL_CONDITION | MS_TYPE | LC-Q-TOF/MS |
| AC$ ANALYTICAL_CONDITION | IONIZATION | ESI |
| AC$ ANALYTICAL_CONDITION | SOURCE_TEMPERATURE | 120 C |
| AC$ ANALYTICAL_CONDITION | PRECURSOR_SELECTION | Q |
| AC$ ANALYTICAL_CONDITION | FRAGMENTATION_EQUIPMENT | Q |
| AC$ ANALYTICAL_CONDITION | FRAGMENTATION_METHOD | LOW-ENERGY CID |
| AC$ ANALYTICAL_CONDITION | COLLISION_ENERGY | Ramp 5-45 V |
| AC$ ANALYTICAL_CONDITION | SPECTRUM_TYPE | TOF |
| AC$ ANALYTICAL_CONDITION | DATAFORMAT | Continuum |
| AC$ ANALYTICAL_CONDITION | SOLVENT | CH3CN/H2O |
| AC$ ANALYTICAL_CONDITION | MODE | NEGATIVE |
| AC$ ANALYTICAL_CONDITION | CAPILLARY_VOLTAGE | 3.0 kV |
| AC$ ANALYTICAL_CONDITION | SAMPLING_CONE | 35.0 V |
| MS$ FOCUSED_ION | ION_TYPE | [M-H]- |
| MS$ FOCUSED_ION | PRECURSOR_M/Z | 577.13462 |
| PK$ NUM_PEAK | 16 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
109.0306
172.1
125
123.0457
137.1
100
125.025
1252
914
137.0251
257.3
187
151.0413
169.2
123
161.0254
406.6
296
175.0413
124
90
203.0722
173.1
126
205.0522
145.5
106
245.0832
286.8
209
287.0585
179.8
131
289.0739
1164
850
407.0797
1027
749
425.0901
541.7
395
451.1057
236.5
172
577.1346
1368
999
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