MassBank Record: MSBNK-BS-BS003943
ACCESSION: MSBNK-BS-BS003943
RECORD_TITLE: Procyanidin B1; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: Procyanidin B1
CH$NAME: cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)
CH$NAME: (-)-Epicatechin-(4-beta-8)-(+)-catechin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C30H26O12
CH$EXACT_MASS: 578.14243
CH$SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
CH$IUPAC: InChI=1S/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
CH$LINK: CAS
20315-25-7
CH$LINK: CHEMSPIDER
9425166
CH$LINK: INCHIKEY
XFZJEEAOWLFHDH-UKWJTHFESA-N
CH$LINK: KNAPSACK
C00009075
CH$LINK: PUBCHEM
CID:11250133
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8514-1505.15
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 106.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 577.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-052r-0390200000-9f1e13b0bba9785308a3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
109.0286 40 40
125.0241 452 452
126.0280 37 37
137.0242 91 91
151.0397 45 45
161.0244 167 167
165.0188 50 50
175.0400 48 48
177.0179 46 46
179.0341 32 32
203.0700 42 42
205.0493 45 45
229.0495 51 51
243.0287 76 76
245.0446 78 78
245.0815 344 344
246.0854 56 56
247.0592 31 31
255.0287 94 94
256.0368 69 69
257.0451 48 48
269.0448 35 35
273.0397 81 81
281.0456 51 51
283.0247 37 37
284.0315 30 30
285.0393 215 215
286.0452 62 62
287.0539 60 60
289.0718 999 999
290.0758 155 155
297.0398 42 42
299.0552 32 32
329.0653 38 38
339.0875 140 140
340.0877 31 31
381.0975 41 41
407.0781 692 692
408.0817 174 174
//