MassBank Record: BS003095



 Humulone; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003095
RECORD_TITLE: Humulone; LC-ESI-QTOF; MS2; CE:20 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$NAME: Humulone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H30O5 CH$EXACT_MASS: 362.2093 CH$SMILES: C(C(C([H])([H])[H])(C(C(=O)C1=C(C(=C([C@](C1=O)(C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])O[H])C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])([H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1 CH$LINK: INCHIKEY VMSLCPKYRPDHLN-OAQYLSRUSA-N CH$LINK: CAS 26472-41-3 CH$LINK: COMPTOX DTXSID50946227
AC$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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$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 1570.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1961 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0006-0091000000-f6fc7f1439b2b309edcf PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 178.7188 81 81 236.0512 95 95 251.0887 98 98 262.1490 110 110 292.1322 999 999 293.1340 191 191 361.1961 150 150 362.2105 81 81 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)