ACCESSION: MSBNK-RIKEN-PR100749
RECORD_TITLE: Methyl Jasmonic acid; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
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$NAME: Methyl Jasmonate
CH$NAME: JA-Me
CH$NAME: Jasmonic acid methyl ester
CH$NAME: 3-Oxo-2-(2-pentenyl)cyclopentaneacetic Acid Methyl Ester
CH$NAME: Zeppin
CH$NAME: Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate
CH$NAME: Methyl Jasmonic acid
CH$COMPOUND_CLASS: Carboxylic ester
CH$FORMULA: C₁₃H₂₀O₃
CH$EXACT_MASS: 224.14124
CH$SMILES: CCC=CC[C@@H](C(=O)1)[C@H](CC1)CC(=O)OC
CH$IUPAC: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
CH$LINK: CAS 1211-29-6
CH$LINK: CHEMSPIDER 4445210
CH$LINK: KAPPAVIEW KPC00006
CH$LINK: KEGG C11512
CH$LINK: KNAPSACK C00000219
CH$LINK: LIPIDMAPS LMFA02020010
CH$LINK: PUBCHEM CID:5281929
CH$LINK: INCHIKEY GEWDNTWNSAZUDX-WQMVXFAESA-N

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$FOCUSED_ION: PRECURSOR_M/Z 223.13344
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002b-6910000000-b3add72153d54084414b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  75.0096 227.3 974
  133.0103 13.32 57
  134.9907 21.94 94
  149.0448 233.2 999
  151.0260 18.85 81
  162.9327 23.28 100
  207.0458 25.2 108
  223.0833 15.37 66
//