Abscisic acid; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS058401
RECORD_TITLE Abscisic acid; MS2; QqQ; positive; CE 10 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound TCI, A0792.
COMMENTS PRIMe compound in-house ID T0092
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME Abscisic acid
CH$ NAME ABA
CH$ NAME Abscisate
CH$ NAME Abscisic acid
CH$ NAME Dormin
CH$ NAME (S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid
CH$ COMPOUND_CLASS CLASS1 Terpenoid
CH$ COMPOUND_CLASS CLASS2 Sesquiterpenoid
CH$ COMPOUND_CLASS CLASS3 Abscisic acid
CH$ FORMULA C15H20O4
CH$ EXACT_MASS 264.136
CH$ LINK CAS 21293-29-8
CH$ LINK KEGG C06082 LinkIcon
CH$ LINK PUBCHEM CID 5280896 LinkIcon
CH$ SMILES CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
CH$ INCHI InChI=1/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)/b6-5+,10-7-/t15-/m1/s1/f/h17H
CH$ IUPAC (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoic acid
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 10
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 265.34
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
229
23778
82
247
286235
999
248
9683
33
265
30040
104

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