MassBank Record: BS003944



 Procyanidin B1; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003944
RECORD_TITLE: Procyanidin B1; LC-ESI-QTOF; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8508-1505.16 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 106.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0100090000-6fdf4ab81dd423c4334d PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 423.0720 17 17 425.0862 12 12 555.0916 13 13 556.0021 17 17 571.0871 20 20 573.1039 127 127 574.1085 65 65 575.1196 229 229 576.1245 123 123 577.1360 999 999 578.1407 526 526 579.1436 151 151 580.1469 35 35 591.1100 11 11 597.0995 13 13 599.1165 39 39 600.1213 21 21 661.0869 11 11 676.0524 14 14 677.0565 11 11 695.0690 14 14 865.1965 12 12 866.2043 13 13 1149.2308 12 12 1150.2321 12 12 1151.2434 37 37 1152.2502 39 39 1153.2578 59 59 1154.2645 49 49 1155.2760 97 97 1156.2813 91 91 1157.2836 52 52 1158.2939 20 20 //

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