Salicylic Acid; MS2; QqQ; negative; CE 30 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS095909
RECORD_TITLE Salicylic Acid; MS2; QqQ; negative; CE 30 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 SIGMA, S5922.
COMMENTS PRIMe compound in-house ID N0017
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 Salicylic Acid
CH$ NAME SA
CH$ NAME Salicylate
CH$ NAME 2-Hydroxybenzoic acid
CH$ NAME o-Hydroxybenzoic acid
CH$ NAME 2-Carboxyphenol
CH$ NAME 2-Hydroxybenzenecarboxylic acid
CH$ NAME Phenol-2-carboxylic acid
CH$ NAME Rutranex
CH$ NAME Salonil
CH$ NAME Verrugon
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Benzoic acid
CH$ COMPOUND_CLASS CLASS3 Verrugon
CH$ FORMULA C7H6O3
CH$ EXACT_MASS 138.031
CH$ LINK CAS 69-72-7
CH$ LINK KEGG C00805 LinkIcon
CH$ LINK PUBCHEM CID 338 LinkIcon
CH$ SMILES C1=CC=C(C(=C1)C(=O)O)O
CH$ INCHI InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H
CH$ IUPAC 2-hydroxybenzoic 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 30
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 137.07
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
92
29497
265
93
110826
999

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