ACCESSION: MSBNK-RIKEN_ReSpect-PS089001
RECORD_TITLE: Kharismal, Headeone, Cepionate, Claigeon , 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-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 131-11392 .
COMMENT: PRIMe compound in-house ID S0340
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Kharismal
CH$NAME: Headeone
CH$NAME: Cepionate
CH$NAME: Claigeon
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$LINK: PUBCHEM CID:102861
CH$LINK: INCHIKEY KVWWIYGFBYDJQC-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 227.32

PK$SPLASH: splash10-004j-0590000000-c7f5919a1c4797bcaad4
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  195.0 39341.0 832
  208.0 4470.0 95
  209.0 16902.0 357
  227.0 47245.0 999
//