ACCESSION: MSBNK-BS-BS003130
RECORD_TITLE: Lupulone; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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
//