MassBank Record: PS058409

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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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS058409
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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID T0092
COMMENT: Source compound TCI, A0792.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

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: 264.3210000000000263753463514149188995361328125
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: INCHIKEY JLIDBLDQVAYHNE-UHFFFAOYSA-N
CH$LINK: KEGG C06082
CH$LINK: PUBCHEM CID:5280896

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0udi-0930000000-e44a694eb9218f208b1f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  136.0 2182.0 41
  152.0 12780.0 237
  153.0 53797.0 999
  163.0 3151.0 59
  204.0 20942.0 389
  219.0 7385.0 137
//