MassBank Record: BS003940



 Procyanidin B2; 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: BS003940
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 577.136 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0050950000-7c3e401e0cdbb5a2faba PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 125.0242 153 153 126.0295 18 18 161.0238 35 35 243.0663 11 11 245.0448 76 76 245.0810 22 22 246.0509 16 16 255.0286 10 10 273.0402 43 43 274.0450 11 11 285.0406 95 95 286.0450 58 58 287.0556 328 328 288.0604 83 83 289.0722 894 894 290.0761 161 161 291.0797 15 15 297.0401 11 11 299.0561 106 106 300.0603 23 23 327.0508 16 16 328.0564 10 10 329.0657 30 30 331.0827 13 13 339.0867 13 13 381.0961 38 38 382.1014 13 13 405.0615 18 18 406.0667 14 14 407.0778 750 750 408.0824 249 249 409.0855 36 36 413.0849 10 10 423.0717 108 108 424.0769 85 85 425.0885 999 999 426.0929 364 364 427.0960 50 50 447.0692 14 14 448.0749 13 13 449.0878 106 106 450.0908 47 47 451.1030 366 366 452.1075 103 103 453.0817 18 18 454.0879 11 11 533.1433 12 12 539.0972 23 23 540.1027 13 13 556.0969 35 35 557.1044 30 30 558.1099 15 15 559.1237 46 46 560.1271 17 17 574.1086 56 56 575.1192 231 231 576.1244 166 166 577.1360 850 850 578.1404 398 398 579.1431 57 57 580.1490 11 11 //

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