MassBank Record: PS123903

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o-Anisic Acid, 2-Methoxybenzoic acid, O-Methylsalicylic acid, 2-Anisic acid, Anisol-2-carboxylic Acid, Salicylic acid methyl ether; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID V0113
COMMENT: Source compound Wako, 132-01672.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

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$EXACT_MASS: 152.1490000000000009094947017729282379150390625
CH$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$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11370

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: IONIZATION ESI

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
//