MassBank Record: BS003939



 Procyanidin B2; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003939
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.08.20)
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$NAME: Procyanidin B2 CH$NAME: 4,8'-Bi((+)-epicatechin)) CH$NAME: cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane) CH$NAME: (-)-Epicatechin-(4-beta-8)-(-)-epicatechin 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$IUPAC: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 CH$LINK: CAS 29106-49-8 CH$LINK: CHEMSPIDER 109417 CH$LINK: INCHIKEY XFZJEEAOWLFHDH-NFJBMHMQSA-N CH$LINK: KNAPSACK C00009077 CH$LINK: PUBCHEM CID:122738
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8518-1505.16 AC$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$CHROMATOGRAPHY: RETENTION_TIME 152.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 577.1368 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0000190000-82899b68a12b3ff7f0a3 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 125.0238 4 4 245.0439 4 4 285.0388 9 9 286.0455 9 9 287.0558 34 34 288.0592 8 8 289.0710 29 29 290.0763 6 6 299.0556 3 3 405.0613 1 1 406.0611 1 1 407.0778 19 19 408.0820 8 8 409.0858 2 2 422.0570 1 1 423.0719 32 32 424.0775 22 22 425.0885 160 160 426.0925 56 56 427.0974 6 6 447.0719 1 1 448.0742 1 1 449.0873 11 11 450.0906 5 5 451.1038 16 16 452.0742 2 2 452.1079 4 4 453.0805 3 3 464.0708 2 2 465.0767 1 1 531.1244 1 1 539.0947 1 1 546.1108 1 1 556.0983 6 6 557.1047 4 4 558.1110 2 2 559.1244 3 3 560.1324 1 1 573.1015 2 2 574.1086 46 46 575.1192 189 189 575.2236 1 1 576.1254 135 135 577.1368 999 999 577.2651 2 2 577.3076 2 2 578.1413 441 441 578.2493 1 1 578.2831 1 1 579.1442 66 66 580.1465 12 12 //

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