ACCESSION: MSBNK-RIKEN_ReSpect-PS104008
RECORD_TITLE: 4-Hydroxybenzoate, 4-Hydroxybenzoic acid, Hydroxybenzenecarboxylic acid, p-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 Aldrich, H20059.
COMMENT: PRIMe compound in-house ID N0098
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$NAME: 4-Hydroxybenzoate
CH$NAME: 4-Hydroxybenzoic acid
CH$NAME: Hydroxybenzenecarboxylic acid
CH$NAME: p-Hydroxybenzoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Hydroxybenzoic acid
CH$FORMULA: C₇H₆O₃
CH$EXACT_MASS: 138.122
CH$SMILES: C1=CC(=CC=C1C(=O)O)O
CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CAS 99-96-7
CH$LINK: KEGG C00156
CH$LINK: PUBCHEM CID:135
CH$LINK: INCHIKEY FJKROLUGYXJWQN-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 137.07

PK$SPLASH: splash10-0006-9100000000-3432f31ac8958fcdbcbd
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  92.0 21886.0 214
  93.0 102097.0 999
  136.0 3740.0 37
  137.0 12244.0 120
//