ACCESSION: MSBNK-RIKEN_ReSpect-PT208903
RECORD_TITLE: Kharismal, Headeone, Cepionate, Claigeon , methyl 2-(3-oxo-2-pentylcyclopentyl)acetate, Hedione, Dihydrojasmonic Acid Methyl Ester, Methyl 3-Oxo-2-pentyl-1-cyclopentaneacetate, Methyl Dihydrojasmonate, Methyl 2-pentyl-3-oxocyclopent-1-yl acetate, Jessamona; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Kharismal
CH$NAME: Headeone
CH$NAME: Cepionate
CH$NAME: Claigeon
CH$NAME: methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CH$NAME: Hedione
CH$NAME: Dihydrojasmonic Acid Methyl Ester
CH$NAME: Methyl 3-Oxo-2-pentyl-1-cyclopentaneacetate
CH$NAME: Methyl Dihydrojasmonate
CH$NAME: Methyl 2-pentyl-3-oxocyclopent-1-yl acetate
CH$NAME: Jessamona
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Jasmonic acid
CH$FORMULA: C₁₃H₂₂O₃
CH$EXACT_MASS: 226.316
CH$SMILES: CCCCCC1C(CCC1=O)CC(=O)OC
CH$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: INCHIKEY KVWWIYGFBYDJQC-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
  132.978 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
  193.953 1.665 53
  208.9779 23.6 748
  225.0274 1.984 63
//