ACCESSION: MSBNK-BS-BS003097
RECORD_TITLE: Humulone; 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$NAME: Humulone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.2093
CH$SMILES: CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
CH$IUPAC: InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1
CH$LINK: CAS 26472-41-3
CH$LINK: COMPTOX DTXSID50946227
CH$LINK: INCHIKEY VMSLCPKYRPDHLN-OAQYLSRUSA-N
CH$LINK: PUBCHEM CID:442911

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 0.0082
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 1570.8 sec

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

PK$SPLASH: splash10-03di-0009000000-6c29bc81939d2f3fb0c9
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  112.9857 15 15
  242.9431 10 10
  248.9593 66 66
  310.9331 12 12
  316.9483 33 33
  342.8683 11 11
  353.9559 10 10
  361.2020 999 999
  362.2055 196 196
  363.2057 31 31
  377.2687 31 31
  378.9182 13 13
  384.9355 24 24
  429.1898 45 45
  452.9186 25 25
  497.1724 12 12
  512.1916 13 13
  520.9071 20 20
  666.0171 21 21
  747.4051 10 10
  874.6667 13 13
//