ACCESSION: MSBNK-RIKEN_ReSpect-PS096901
RECORD_TITLE: Benzeneformic acid, Benzen carboxilic acid, Benzenemethanoic acid, Carboxybenzene, Dracylic acid, Benthic Acid, Benzoate, Benzoic acid , phenylformic 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 SIGMA-Aldrich, 242381.
COMMENT: PRIMe compound in-house ID N0027
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$NAME: Benzeneformic acid
CH$NAME: Benzen carboxilic acid
CH$NAME: Benzenemethanoic acid
CH$NAME: Carboxybenzene
CH$NAME: Dracylic acid
CH$NAME: Benthic Acid
CH$NAME: Benzoate
CH$NAME: Benzoic acid
CH$NAME: phenylformic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Other
CH$FORMULA: C₇H₆O₂
CH$EXACT_MASS: 122.123
CH$SMILES: C1=CC=C(C=C1)C(=O)O
CH$IUPAC: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
CH$LINK: CAS 65-85-0
CH$LINK: KEGG C00180
CH$LINK: PUBCHEM CID:243
CH$LINK: INCHIKEY WPYMKLBDIGXBTP-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 123.04

PK$SPLASH: splash10-00di-0900000000-05e037a449f9df7f6d42
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  81.0 3503.0 31
  122.0 12351.0 110
  123.0 112523.0 999
//