ACCESSION: MSBNK-RIKEN_ReSpect-PS024901
RECORD_TITLE: Caproic acid, Carboxylic Acid C6, Pentane-1-carboxylic Acid, Hexanoic 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, C2250(H12137).
COMMENT: PRIMe compound in-house ID 249
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$NAME: Caproic acid
CH$NAME: Carboxylic Acid C6
CH$NAME: Pentane-1-carboxylic Acid
CH$NAME: Hexanoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Hexanoic acid
CH$FORMULA: C₆H₁₂O₂
CH$EXACT_MASS: 116.16
CH$SMILES: CCCCCC(=O)O
CH$IUPAC: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
CH$LINK: CAS 142-62-1
CH$LINK: KEGG C01585
CH$LINK: PUBCHEM CID:8892
CH$LINK: INCHIKEY FUZZWVXGSFPDMH-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 115.92

PK$SPLASH: splash10-014i-0900000000-5e5ee374be357b4e26a4
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
116.0 105480.0 999
//