ACCESSION: MSBNK-BS-BS003093
RECORD_TITLE: Cohumulone; LC-ESI-QTOF; MS
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$NAME: Cohumulone
CH$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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8804-1505.2
AC$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 1490.4 sec

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

PK$SPLASH: splash10-0002-0009000000-aac53d33d7912364141a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  112.9857 37 37
  242.9431 35 35
  248.9601 108 108
  316.9476 59 59
  347.1868 999 999
  348.1901 168 168
  349.1908 27 27
  353.9575 23 23
  378.9189 36 36
  384.9358 28 28
  415.1737 55 55
  452.9266 24 24
  483.1668 23 23
  717.3618 22 22
//