ACCESSION: MSBNK-BS-BS003208
RECORD_TITLE: Isohumulone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.09.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Isohumulone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.2093
CH$SMILES: C(C(C([H])([H])[H])(C(C(=O)C1=C(C(C(C1=O)(C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])[H])(C(=O)C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])O[H])([H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3
CH$LINK: CAS 25522-96-7
CH$LINK: COMPTOX DTXSID90948427
CH$LINK: INCHIKEY QARXXMMQVDCYGZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:93090

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025
AC$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 398.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0029000000-822a5c98f0e459a8a3dd
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  146.961 12 12
  181.897 11 11
  183.913 10 10
  190.928 16 16
  239.903 22 22
  242.943 124 124
  243.881 11 11
  248.967 176 176
  283.841 9 9
  297.900 15 15
  312.841 15 15
  316.948 19 19
  341.867 24 24
  342.869 10 10
  347.882 18 18
  352.852 111 111
  361.165 999 999
  362.169 265 265
  378.918 21 21
  420.849 15 15
  429.152 81 81
  482.815 9 9
  557.003 18 18
  722.726 9 9
  734.718 9 9
  818.632 12 12
  900.653 10 10
  1114.574 9 9
//