MassBank Record: BS003924



 2,3-Trans-3,4-cis-Leucocyanidin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003924
RECORD_TITLE: 2,3-Trans-3,4-cis-Leucocyanidin; LC-ESI-QTOF; MS2; CE:10 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 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8371-1505.14 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$FOCUSED_ION: PRECURSOR_M/Z 303.0525 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004r-0791000000-10ab351997f48e512657 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 125.0254 895 895 126.0314 224 224 137.0253 169 169 149.0251 56 56 151.0058 50 50 153.0204 473 473 154.0263 109 109 165.0214 75 75 166.0264 41 41 175.0392 41 41 177.0200 107 107 178.9998 41 41 181.0146 44 44 217.0516 35 35 231.0660 38 38 241.0516 192 192 242.0564 52 52 243.0299 36 36 245.0458 37 37 257.0464 196 196 258.0516 69 69 259.0621 88 88 260.0695 38 38 275.0574 498 498 276.0624 210 210 277.0662 35 35 285.0415 999 999 286.0473 357 357 287.0533 44 44 303.0525 362 362 304.0577 163 163 305.0673 75 75 //

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