MassBank Record: BS003093



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

ACCESSION: BS003093
RECORD_TITLE: Cohumulone; LC-ESI-QTOF; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0009000000-aac53d33d7912364141a PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 112.9857 37 37 242.9431 35 35 248.9601 108 108 316.9476 59 59 347.1868 999 999 348.1901 168 168 349.1908 27 27 353.9575 23 23 378.9189 36 36 384.9358 28 28 415.1737 55 55 452.9266 24 24 483.1668 23 23 717.3618 22 22 //

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