MassBank Record: BS003208



 Isohumulone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003208
RECORD_TITLE: Isohumulone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.09.05)
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$NAME: Isohumulone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H30O5 CH$EXACT_MASS: 362.2093 CH$SMILES: C(C(C([H])([H])[H])(C(C(=O)C1=C(C(C(C1=O)(C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])[H])(C(=O)C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])O[H])([H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3 CH$LINK: INCHIKEY QARXXMMQVDCYGZ-UHFFFAOYSA-N CH$LINK: CAS 25522-96-7 CH$LINK: COMPTOX DTXSID90948427
AC$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: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 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$CHROMATOGRAPHY: RETENTION_TIME 398.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0029000000-822a5c98f0e459a8a3dd PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 146.961 12 12 181.897 11 11 183.913 10 10 190.928 16 16 239.903 22 22 242.943 124 124 243.881 11 11 248.967 176 176 283.841 9 9 297.900 15 15 312.841 15 15 316.948 19 19 341.867 24 24 342.869 10 10 347.882 18 18 352.852 111 111 361.165 999 999 362.169 265 265 378.918 21 21 420.849 15 15 429.152 81 81 482.815 9 9 557.003 18 18 722.726 9 9 734.718 9 9 818.632 12 12 900.653 10 10 1114.574 9 9 //

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