MassBank Record: BS003947



 Procyanidin B1; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003947
RECORD_TITLE: Procyanidin B1; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8513-1505.15 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$FOCUSED_ION: PRECURSOR_M/Z 577.136 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0050960000-456238d05a29305098bb PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 125.0241 167 167 126.0283 10 10 161.0248 37 37 243.0292 12 12 245.0448 69 69 245.0818 23 23 246.0495 11 11 269.0471 11 11 273.0400 43 43 285.0402 130 130 286.0453 48 48 287.0557 311 311 288.0601 59 59 289.0721 991 991 290.0769 160 160 291.0797 10 10 297.0398 15 15 299.0559 98 98 300.0602 19 19 327.0503 12 12 328.0547 13 13 329.0658 35 35 331.0813 19 19 339.0869 15 15 381.0967 32 32 382.1022 10 10 405.0591 13 13 407.0778 733 733 408.0818 202 202 409.0850 29 29 410.0972 10 10 423.0715 139 139 424.0770 69 69 425.0886 964 964 426.0930 246 246 427.0963 31 31 447.0705 18 18 448.0745 12 12 449.0875 116 116 450.0910 48 48 451.1039 381 381 452.0791 36 36 452.1078 91 91 453.0822 30 30 467.1002 13 13 513.1176 11 11 533.1456 18 18 539.0973 46 46 540.1039 22 22 556.0959 35 35 557.1063 37 37 558.1093 17 17 559.1238 54 54 560.1277 13 13 574.1084 43 43 575.1205 295 295 576.1237 188 188 577.1360 999 999 578.1411 322 322 579.1429 55 55 //

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