MassBank Record: BS003343



 Chrysoeriol; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003343
RECORD_TITLE: Chrysoeriol; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2013.11.19)
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$NAME: Chrysoeriol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H12O6 CH$EXACT_MASS: 300.0634 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 CH$LINK: INCHIKEY SCZVLDHREVKTSH-UHFFFAOYSA-N CH$LINK: CAS 491-71-4 CH$LINK: COMPTOX DTXSID60197687
AC$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 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8742-1505.09 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 624.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a59-0190000000-e41a7a0b369e042fae34 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 107.0106 30 30 132.0194 32 32 133.0267 38 38 134.0334 37 37 149.9952 21 21 151.0013 133 133 183.0437 25 25 187.0382 28 28 199.0383 21 21 200.0459 28 28 211.0400 50 50 227.0343 411 411 228.0398 65 65 239.0358 48 48 255.0281 215 215 256.0357 999 999 257.0388 112 112 258.0405 24 24 283.0226 57 57 284.0295 965 965 285.0332 154 154 286.0344 24 24 //

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