ACCESSION: MSBNK-RIKEN_ReSpect-PS123902
RECORD_TITLE: o-Anisic Acid, 2-Methoxybenzoic acid, O-Methylsalicylic acid, 2-Anisic acid, Anisol-2-carboxylic Acid, Salicylic acid methyl ether; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, 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 Wako, 132-01672.
COMMENT: PRIMe compound in-house ID V0113
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$NAME: o-Anisic Acid
CH$NAME: 2-Methoxybenzoic acid
CH$NAME: O-Methylsalicylic acid
CH$NAME: 2-Anisic acid
CH$NAME: Anisol-2-carboxylic Acid
CH$NAME: Salicylic acid methyl ether
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Salicylic acid
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.149
CH$SMILES: COC1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: CAS 579-75-9
CH$LINK: PUBCHEM CID:11370
CH$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 153.14

PK$SPLASH: splash10-000i-0900000000-51f4cab23c197e1004b8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  77.0 17205.0 43
  134.0 121430.0 301
  135.0 402381.0 999
  153.0 13880.0 34
//