MassBank Record: BS003088



 Cohumulone; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003088
RECORD_TITLE: Cohumulone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.07.03)
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0084 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000 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 1495.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0059000000-6ead1f4b456bd6b0cd1b PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 112.9849 17 17 242.9429 11 11 242.9843 2 2 278.1152 596 596 278.9136 18 18 279.0799 2 2 279.1188 80 80 279.1648 6 6 292.9838 6 6 293.1783 16 16 304.9129 10 10 316.9465 12 12 346.8878 2 2 346.9006 7 7 346.9218 2 2 346.9324 2 2 346.9650 2 2 347.1855 999 999 348.1885 227 227 348.9038 3 3 348.9170 2 2 348.9417 5 5 362.9362 2 2 362.9455 2 2 363.1812 24 24 363.2152 8 8 363.2261 2 2 //

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