Sinapic acid; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS045302
RECORD_TITLE Sinapic acid; MS2; QqQ; positive; CE 20 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 EXTRASYNTHESE S.A, 6173.
COMMENTS PRIMe compound in-house ID H0061
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 Sinapic acid
CH$ NAME SA
CH$ NAME Sin
CH$ NAME Sinapate
CH$ NAME Sinapinic acid
CH$ NAME 3,5-dimethoxy-4-hydroxycinnamic acid
CH$ NAME 4-Hydroxy-3,5-dimethoxy-cinnamic acid
CH$ COMPOUND_CLASS CLASS1 Phenylpropanoid
CH$ COMPOUND_CLASS CLASS2 Phenylpropanoid monomer
CH$ COMPOUND_CLASS CLASS3 Sinapic acid
CH$ FORMULA C11H12O5
CH$ EXACT_MASS 224.068
CH$ LINK CAS 530-59-6
CH$ LINK KEGG C00482 LinkIcon
CH$ LINK PUBCHEM CID 637775 LinkIcon
CH$ SMILES COC1=CC(=CC(=C1O)OC)C=CC(=O)O
CH$ INCHI InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/f/h12H
CH$ IUPAC (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic 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 20
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 225.24
PK$ NUM_PEAK 6
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
119
8136
52
174
5578
35
175
41445
267
206
44832
288
207
155012
999
225
10011
64

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