MassBank Record: BS003919



 2,3-Trans-3,4-trans-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: BS003919
RECORD_TITLE: 2,3-Trans-3,4-trans-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$NAME: 2,3-Trans-3,4-trans-Leucocyanidin CH$NAME: Trans,trans-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$IUPAC: InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1 CH$LINK: CAS 480-17-1 CH$LINK: INCHIKEY SBZWTSHAFILOTE-QLFBSQMISA-N CH$LINK: PUBCHEM CID:155206
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 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8388-1505.15 AC$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$CHROMATOGRAPHY: RETENTION_TIME 115.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0515 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004r-0591000000-e96e5118c1fd0f849dad PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 125.0252 999 999 126.0299 160 160 137.0226 164 164 149.0242 48 48 153.0190 192 192 165.0194 92 92 177.0194 109 109 217.0505 83 83 231.0654 79 79 241.0514 178 178 242.0545 67 67 243.0291 57 57 245.0456 344 344 246.0544 87 87 257.0460 182 182 258.0503 59 59 259.0616 102 102 275.0559 414 414 276.0610 228 228 285.0403 687 687 286.0444 366 366 301.0357 49 49 303.0515 317 317 304.0557 139 139 305.0700 55 55 //

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