ACCESSION: MSBNK-RIKEN_ReSpect-PS004205
RECORD_TITLE: Anthranilic acid, o-Aminobenzoic Acid, Vitamin L1, 2-Carboxyaniline, 2-AA, 2-aminobenzoate; 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 Nacalai-T, 03109-52.
COMMENT: PRIMe compound in-house ID 42
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$NAME: Anthranilic acid
CH$NAME: o-Aminobenzoic Acid
CH$NAME: Vitamin L1
CH$NAME: 2-Carboxyaniline
CH$NAME: 2-AA
CH$NAME: 2-aminobenzoate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.138
CH$SMILES: C1=CC=C(C(=C1)C(=O)O)N
CH$IUPAC: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
CH$LINK: CAS 118-92-3
CH$LINK: KEGG C00108
CH$LINK: PUBCHEM CID:227
CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020094

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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 138.11

PK$SPLASH: splash10-014l-9000000000-e8aa41e72b084b3484b5
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  38.0 3151.0 56
  39.0 9960.0 176
  63.0 1924.0 34
  64.0 12569.0 222
  65.0 56438.0 999
  66.0 3270.0 58
  91.0 1994.0 35
  92.0 28587.0 506
  119.0 3744.0 66
  120.0 4295.0 76
//