MassBank Record: BS003938



 Procyanidin B2; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003938
RECORD_TITLE: Procyanidin B2; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8514-1505.16 AC$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$CHROMATOGRAPHY: RETENTION_TIME 152.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0300090000-f0366f761dd35900f408 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 423.0712 16 16 424.0763 10 10 425.0874 18 18 426.0909 10 10 555.0918 13 13 571.0870 35 35 572.0910 17 17 573.1039 125 125 574.1080 86 86 575.1196 200 200 576.1241 132 132 577.1368 999 999 578.1416 736 736 579.1457 253 253 580.1484 61 61 581.1516 13 13 599.1162 17 17 600.1229 12 12 695.0715 11 11 1149.2281 23 23 1150.2379 27 27 1151.2471 65 65 1152.2527 78 78 1153.2609 103 103 1154.2694 98 98 1155.2780 173 173 1156.2847 200 200 1157.2898 132 132 1158.2930 68 68 1159.2966 23 23 1441.3313 11 11 1441.8286 15 15 1442.3328 18 18 1442.8435 20 20 1443.3445 22 22 1443.8446 22 22 1444.3467 23 23 1444.8500 23 23 1445.3573 19 19 1445.8639 16 16 1446.3669 11 11 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)