MassBank Record: BS003130



 Lupulone; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003130
RECORD_TITLE: Lupulone; LC-ESI-QTOF; MS2; CE:50 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$NAME: Lupulone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C26H38O4 CH$EXACT_MASS: 414.2770 CH$SMILES: CC(C)CC(=O)C1=C(C(C(=O)C(=C1O)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O CH$IUPAC: InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3 CH$LINK: INCHIKEY WPVSVIXDXMNGGN-UHFFFAOYSA-N CH$LINK: CAS 468-28-0 CH$LINK: COMPTOX DTXSID00875553 CH$LINK: CHEMSPIDER 13433819
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8802-1505.2 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1870.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 413.3 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0098000000-1f3f92233d58bd5063de PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 125.0601 60 60 217.0869 52 52 221.0819 44 44 229.0746 32 32 230.0627 33 33 231.0680 68 68 233.0819 391 391 234.0870 40 40 243.0736 84 84 245.0905 71 71 257.0854 28 28 257.1515 51 51 258.0941 32 32 259.1314 89 89 261.1161 44 44 271.1072 21 21 283.1359 63 63 286.1219 23 23 287.1285 75 75 289.1442 94 94 290.1521 25 25 301.1439 999 999 302.1473 222 222 303.1520 31 31 329.1755 104 104 //

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