ACCESSION: MSBNK-RIKEN_ReSpect-PS058408
RECORD_TITLE: Abscisic acid, Abscisate, (S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid, ABA, Dormin; 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 TCI, A0792.
COMMENT: PRIMe compound in-house ID T0092
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$NAME: Abscisic acid
CH$NAME: Abscisate
CH$NAME: (S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid
CH$NAME: ABA
CH$NAME: Dormin
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Sesquiterpenoid CLASS3 Abscisic acid
CH$FORMULA: C₁₅H₂₀O₄
CH$EXACT_MASS: 264.321
CH$SMILES: CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
CH$IUPAC: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)
CH$LINK: CAS 21293-29-8
CH$LINK: KEGG C06082
CH$LINK: PUBCHEM CID:5280896
CH$LINK: INCHIKEY JLIDBLDQVAYHNE-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 263.32

PK$SPLASH: splash10-0udi-0920000000-1a72c9e80d8df9697176
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  152.0 32445.0 302
  153.0 107439.0 999
  163.0 3349.0 31
  204.0 5918.0 55
  219.0 27853.0 259
  263.0 8863.0 82
//