MassBank Record: BS003089



 Cohumulone; 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: BS003089
RECORD_TITLE: Cohumulone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.01.10)
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$NAME: Cohumulone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C20H28O5 CH$EXACT_MASS: 348.1937 CH$SMILES: C(C(C([H])([H])[H])(C(=O)C1=C(C(=C(C(C1=O)(C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])O[H])C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3 CH$LINK: INCHIKEY DRSITEVYZGOOQG-UHFFFAOYSA-N CH$LINK: CAS 142628-20-4 CH$LINK: COMPTOX DTXSID20931549
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.01 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8804-1505.2 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 1490.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0290000000-d270db0299aa52a9118b PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 165.0565 151 151 193.0478 204 204 207.0650 385 385 235.0618 999 999 235.0999 213 213 //

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