ACCESSION: MSBNK-RIKEN_ReSpect-PS008602
RECORD_TITLE: Butyric acid, butyrate, 1-Propanecarboxylic acid, Tetranoic Acid, Ethylacetic acid, n-Propylformic Acid, 1-Butyric acid, n-Butanic 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, B103500.
COMMENT: PRIMe compound in-house ID 86
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$NAME: Butyric acid
CH$NAME: butyrate
CH$NAME: 1-Propanecarboxylic acid
CH$NAME: Tetranoic Acid
CH$NAME: Ethylacetic acid
CH$NAME: n-Propylformic Acid
CH$NAME: 1-Butyric acid
CH$NAME: n-Butanic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Tetranoic acid
CH$FORMULA: C₄H₈O₂
CH$EXACT_MASS: 88.106
CH$SMILES: CCCC(=O)O
CH$IUPAC: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
CH$LINK: CAS 107-92-6
CH$LINK: KEGG C00246
CH$LINK: PUBCHEM CID:264
CH$LINK: INCHIKEY FERIUCNNQQJTOY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021515

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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 88.07

PK$SPLASH: splash10-03di-9000000000-e19ea37afa0250fb2ec2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  29.0 6504.0 102
  43.0 16284.0 256
  56.0 5817.0 92
  59.0 14729.0 232
  60.0 63451.0 999
  88.0 2891.0 46
//