MassBank Record: BS003946



 Procyanidin B1; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003946
RECORD_TITLE: Procyanidin B1; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$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$FOCUSED_ION: PRECURSOR_M/Z 577.1358 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-052r-0191600000-fe7651fd7e7097baa30a PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 124.0482 1 1 125.0240 196 196 126.0281 17 17 137.0241 27 27 161.0240 76 76 229.0489 11 11 243.0306 21 21 243.0667 12 12 245.0451 49 49 245.0810 85 85 246.0861 13 13 255.0293 19 19 256.0351 11 11 257.0436 10 10 269.0445 16 16 273.0400 52 52 274.0436 11 11 281.0446 15 15 283.0234 13 13 284.0314 10 10 285.0401 115 115 286.0444 45 45 287.0549 113 113 288.0595 23 23 289.0723 999 999 290.0760 155 155 291.0803 12 12 297.0390 14 14 299.0549 46 46 300.0605 12 12 313.0337 11 11 325.0769 1 1 327.0513 17 17 328.0577 17 17 329.0663 33 33 339.0870 46 46 340.0899 10 10 341.0661 10 10 381.0993 45 45 382.1016 13 13 405.0613 13 13 407.0779 638 638 408.0823 168 168 409.0856 22 22 423.0711 34 34 424.0768 18 18 425.0874 119 119 426.0915 34 34 449.0885 47 47 450.0931 20 20 451.1019 78 78 452.0747 15 15 452.1084 20 20 453.0786 12 12 471.1071 11 11 539.0984 31 31 540.1022 15 15 556.0961 14 14 557.1033 11 11 575.1172 17 17 576.1218 10 10 577.1358 26 26 //

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