ACCESSION: MSBNK-RIKEN-PR100827
RECORD_TITLE: Methyl Dihydrojasmonate; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.10.22)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Methyl Dihydrojasmonate
CH$NAME: Methyl 3-Oxo-2-pentyl-1-cyclopentaneacetate
CH$NAME: Dihydrojasmonic Acid Methyl Ester
CH$NAME: Jessamona
CH$NAME: Methyl 2-pentyl-3-oxocyclopent-1-yl acetate
CH$NAME: Hedione
CH$NAME: Kharismal
CH$NAME: Cepionate
CH$NAME: Headeone
CH$NAME: Claigeon
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₂O₃
CH$EXACT_MASS: 226.15689
CH$SMILES: CCCCCC(C(=O)1)C(CC1)CC(=O)OC
CH$IUPAC: InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
CH$LINK: CAS 24851-98-7
CH$LINK: CHEMSPIDER 92919
CH$LINK: PUBCHEM CID:102861
CH$LINK: INCHIKEY KVWWIYGFBYDJQC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2029325

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 225.14909
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0kji-3920000000-1f61e4bee6abd8e3e5a5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  74.9912 21.98 696
  75.9891 1.78 56
  76.9708 5.305 168
  76.9907 4.175 132
  132.9780 1.993 63
  134.9567 31.54 999
  147.8949 2.758 87
  149.0077 8.736 277
  150.0112 1.785 57
  150.9954 9.927 314
  152.9689 6.964 221
  164.8958 4.797 152
  178.9294 22.2 703
  192.9431 6.5 206
  193.9530 1.665 53
  208.9779 23.6 748
  225.0274 1.984 63
//