MassBank Record: BS003943



 Procyanidin B1; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003943
RECORD_TITLE: Procyanidin B1; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.08.19)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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 //

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