ACCESSION: MSBNK-RIKEN_ReSpect-PS123903
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 30

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

PK$SPLASH: splash10-004r-9800000000-78a41a84c0a2445ead06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  76.0 19904.0 247
  77.0 80413.0 999
  79.0 7466.0 93
  91.0 3238.0 40
  92.0 12371.0 154
  133.0 3215.0 40
  134.0 39671.0 493
  135.0 64837.0 805
  136.0 3240.0 40
  152.0 3362.0 42
  153.0 3354.0 42
//