MassBank Record: BS003094



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

ACCESSION: BS003094
RECORD_TITLE: Humulone; 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$NAME: Humulone CH$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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0086 AC$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 1575.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0149000000-57dcc167a03e8778313e PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 151.9958 19 19 174.9553 167 167 180.9720 49 49 190.9868 15 15 224.9377 18 18 238.9307 22 22 242.9428 19 19 268.8667 16 16 269.2102 16 16 274.8849 19 19 292.1302 462 462 293.1329 79 79 293.1771 118 118 295.1579 54 54 297.1516 34 34 310.9289 51 51 316.9458 52 52 325.1832 25 25 333.1338 52 52 361.2004 999 999 362.2032 226 226 363.2072 41 41 372.8987 15 15 377.1592 15 15 377.1937 24 24 378.9171 48 48 382.8928 24 24 384.9320 25 25 393.1891 20 20 444.8619 15 15 512.8514 15 15 //

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