MassBank Record: BS003923



 2,3-Trans-3,4-cis-Leucocyanidin; 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: BS003923
RECORD_TITLE: 2,3-Trans-3,4-cis-Leucocyanidin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2014.08.22)
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$NAME: 2,3-Trans-3,4-cis-Leucocyanidin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H14O7 CH$EXACT_MASS: 306.0740 CH$SMILES: C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O CH$IUPAC: InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 CH$LINK: INCHIKEY SBZWTSHAFILOTE-SOUVJXGZSA-N CH$LINK: CAS 93527-39-0 CH$LINK: COMPTOX DTXSID70331530
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8372-1505.14 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 85.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 303.05 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0fb9-0930000000-f55130580bbd8b0b45e4 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 109.0297 63 63 121.0293 66 66 123.0449 40 40 125.0254 999 999 126.0308 234 234 137.0248 250 250 149.0264 156 156 150.0309 37 37 151.0048 103 103 151.0418 40 40 152.0118 48 48 153.0201 500 500 154.0263 163 163 163.0052 46 46 165.0191 37 37 175.0418 75 75 177.0192 62 62 178.9995 32 32 189.0564 43 43 199.0417 34 34 213.0560 52 52 217.0518 126 126 218.0572 58 58 229.0510 79 79 230.0578 45 45 231.0661 36 36 241.0525 107 107 242.0573 32 32 243.0329 31 31 256.0389 46 46 257.0468 220 220 258.0536 81 81 275.0571 72 72 276.0616 35 35 285.0413 191 191 286.0461 86 86 //

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