MassBank Record: BS003941



 Procyanidin B2; 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: BS003941
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 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 577.1351 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-052r-0191600000-9a516f7211ac18d6e0fe PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 125.0243 207 207 126.0296 31 31 137.0239 26 26 151.0400 10 10 161.0237 69 69 165.0189 11 11 175.0401 10 10 177.0189 12 12 229.0510 11 11 243.0300 14 14 243.0649 13 13 244.0356 10 10 245.0453 54 54 245.0814 86 86 246.0487 15 15 246.0859 18 18 255.0291 21 21 257.0440 11 11 269.0451 17 17 273.0401 57 57 274.0450 16 16 281.0453 14 14 283.0230 10 10 284.0305 11 11 285.0402 94 94 286.0453 50 50 287.0561 135 135 288.0608 28 28 289.0727 999 999 290.0766 180 180 291.0801 15 15 297.0396 15 15 299.0556 45 45 300.0622 14 14 327.0515 17 17 328.0584 16 16 329.0653 37 37 331.0809 10 10 339.0874 48 48 340.0902 16 16 381.0979 51 51 382.1024 19 19 405.0601 11 11 407.0787 675 675 408.0831 217 217 409.0887 32 32 423.0716 28 28 424.0765 20 20 425.0880 127 127 426.0934 47 47 449.0872 40 40 450.0918 20 20 451.1037 80 80 452.0746 12 12 452.1090 26 26 539.0975 17 17 540.1058 12 12 556.0974 14 14 557.1022 11 11 575.1183 12 12 576.1229 10 10 577.1351 20 20 578.1436 11 11 //

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