trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS079101
RECORD_TITLE trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde; 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 Wako, 044-25681 .
COMMENTS PRIMe compound in-house ID S0221
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 trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
CH$ NAME Sinapinaldehyde
CH$ NAME Sinapaldehyde
CH$ NAME Sinapoyl aldehyde
CH$ NAME Sinapyl aldehyde
CH$ NAME trans-3,5-Dimethoxy-alpha-hydroxy-cinnamaldehyde
CH$ NAME 3-4-Hydroxy-3,5-dimethoxyphenylprop-2-enal
CH$ NAME 4-Hydroxy-3,5-dimethoxycinnamaldehyde
CH$ COMPOUND_CLASS CLASS1 Phenylpropanoid
CH$ COMPOUND_CLASS CLASS2 Phenylpropanoid monomer
CH$ COMPOUND_CLASS CLASS3 Syringaldehyde
CH$ FORMULA C11H12O4
CH$ EXACT_MASS 208.073
CH$ LINK CAS 4206-58-0
CH$ LINK KEGG C05610 LinkIcon
CH$ LINK PUBCHEM CID 5280802 LinkIcon
CH$ SMILES COC1=CC(=CC(=C1O)OC)C=CC=O
CH$ INCHI InChI=1/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
CH$ IUPAC (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
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 209.21
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
208
145624
140
209
1038100
999

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