ACCESSION: MSBNK-RIKEN_ReSpect-PS010704
RECORD_TITLE: Amben, gamma-Aminobenzoic acid, Vitamin Bx, 4-Aminobenzoic acid, 4-Aminobenzoate, PABA, 1-Amino-4-carboxybenzene, Vitamin H1, Paraminol, 4-Carboxyaniline, ABEE; 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, A9878.
COMMENT: PRIMe compound in-house ID 107
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$NAME: Amben
CH$NAME: gamma-Aminobenzoic acid
CH$NAME: Vitamin Bx
CH$NAME: 4-Aminobenzoic acid
CH$NAME: 4-Aminobenzoate
CH$NAME: PABA
CH$NAME: 1-Amino-4-carboxybenzene
CH$NAME: Vitamin H1
CH$NAME: Paraminol
CH$NAME: 4-Carboxyaniline
CH$NAME: ABEE
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Amben
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.138
CH$SMILES: C1=CC(=CC=C1C(=O)O)N
CH$IUPAC: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
CH$LINK: CAS 150-13-0
CH$LINK: KEGG C00568
CH$LINK: PUBCHEM CID:978
CH$LINK: INCHIKEY ALYNCZNDIQEVRV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6024466

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 40

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

PK$SPLASH: splash10-016r-9000000000-3569817227bbacbcaf2b
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  38.0 1831.0 31
  39.0 8569.0 147
  51.0 2812.0 48
  64.0 10315.0 176
  65.0 58425.0 999
  75.0 4750.0 81
  76.0 6760.0 116
  77.0 34101.0 583
  92.0 2862.0 49
  93.0 8133.0 139
  94.0 3969.0 68
  121.0 2014.0 34
  138.0 5093.0 87
//