MassBank Record: PS095908



 o-Hydroxybenzoic acid, 2-Carboxyphenol, Verrugon, SA, Phenol-2-carboxylic acid, 2-Hydroxybenzenecarboxylic acid, Salicylate, Salonil, Salicylic Acid, 2-Hydroxybenzoic acid, Rutranex; LC-ESI-QQ; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PS095908
RECORD_TITLE: o-Hydroxybenzoic acid, 2-Carboxyphenol, Verrugon, SA, Phenol-2-carboxylic acid, 2-Hydroxybenzenecarboxylic acid, Salicylate, Salonil, Salicylic Acid, 2-Hydroxybenzoic acid, Rutranex; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Yand Hirai MY. Plant Science Center, RIKEN, Matsuda Fand Hirai MY. Plant Science Center, RIKEN, 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: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, S5922.
COMMENT: PRIMe compound in-house ID N0017
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: o-Hydroxybenzoic acid CH$NAME: 2-Carboxyphenol CH$NAME: Verrugon CH$NAME: SA CH$NAME: Phenol-2-carboxylic acid CH$NAME: 2-Hydroxybenzenecarboxylic acid CH$NAME: Salicylate CH$NAME: Salonil CH$NAME: Salicylic Acid CH$NAME: 2-Hydroxybenzoic acid CH$NAME: Rutranex CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Verrugon CH$FORMULA: C7H6O3 CH$EXACT_MASS: 138.122 CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: KEGG C00805 CH$LINK: PUBCHEM CID:338 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: ION_TYPE [M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 137.07
PK$SPLASH: splash10-0006-9300000000-8dc10818d843f76d6682 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 92.0 14885.0 154 93.0 96569.0 999 136.0 12913.0 134 137.0 33264.0 344 //

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