ACCESSION: MSBNK-BS-BS003088
RECORD_TITLE: Cohumulone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.07.03)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Cohumulone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₀H₂₈O₅
CH$EXACT_MASS: 348.1937
CH$SMILES: C(C(C([H])([H])[H])(C(=O)C1=C(C(=C(C(C1=O)(C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])O[H])C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3
CH$LINK: CAS 142628-20-4
CH$LINK: COMPTOX DTXSID20931549
CH$LINK: INCHIKEY DRSITEVYZGOOQG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:196915

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 0.0084
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 1495.2 sec

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

PK$SPLASH: splash10-0002-0059000000-6ead1f4b456bd6b0cd1b
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  112.9849 17 17
  242.9429 11 11
  242.9843 2 2
  278.1152 596 596
  278.9136 18 18
  279.0799 2 2
  279.1188 80 80
  279.1648 6 6
  292.9838 6 6
  293.1783 16 16
  304.9129 10 10
  316.9465 12 12
  346.8878 2 2
  346.9006 7 7
  346.9218 2 2
  346.9324 2 2
  346.9650 2 2
  347.1855 999 999
  348.1885 227 227
  348.9038 3 3
  348.9170 2 2
  348.9417 5 5
  362.9362 2 2
  362.9455 2 2
  363.1812 24 24
  363.2152 8 8
  363.2261 2 2
//