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MassBank Record: PS104209

5-Methoxysalicylic acid, 5-Methoxysalicylate, 5-O-Methylgentisic Acid, 6-Hydroxy-3-anisic Acid, 2-Hydroxy-5-methoxybenzoic acid, 5-Methoxy-2-hydroxybenzoic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS104209
RECORD_TITLE: 5-Methoxysalicylic acid, 5-Methoxysalicylate, 5-O-Methylgentisic Acid, 6-Hydroxy-3-anisic Acid, 2-Hydroxy-5-methoxybenzoic acid, 5-Methoxy-2-hydroxybenzoic acid; 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 TCI, M1254.
COMMENT: PRIMe compound in-house ID N0100
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$NAME: 5-Methoxysalicylic acid
CH$NAME: 5-Methoxysalicylate
CH$NAME: 5-O-Methylgentisic Acid
CH$NAME: 6-Hydroxy-3-anisic Acid
CH$NAME: 2-Hydroxy-5-methoxybenzoic acid
CH$NAME: 5-Methoxy-2-hydroxybenzoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pyridoxic acid
CH$FORMULA: C8H8O4
CH$EXACT_MASS: 168.148
CH$SMILES: COC1=CC(=C(C=C1)O)C(=O)O
CH$IUPAC: InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
CH$LINK: PUBCHEM CID:75787
CH$LINK: INCHIKEY IZZIWIAOVZOBLF-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 167.12

PK$SPLASH: splash10-0a4i-0900000000-00f8923761182c908de6
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  107.0 38413.0 394
  108.0 97374.0 999
  151.0 3474.0 36
  152.0 9074.0 93
//

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