ACCESSION: MSBNK-BS-BS003132
RECORD_TITLE: Lupulone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 413.2693
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0029100000-985b76a8e876628ab986
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  233.0818 148 148
  275.1286 25 25
  276.1359 49 49
  287.1278 26 26
  289.1441 80 80
  301.1444 999 999
  302.1477 141 141
  329.1787 27 27
  344.1981 89 89
  345.2027 20 20
  369.2793 31 31
  413.2693 215 215
  414.2721 53 53
//