ACCESSION: MSBNK-RIKEN_ReSpect-PS031301
RECORD_TITLE: Propylacetic acid, 1-Butanecarboxylic acid, Valerate, Valerianic acid, Carboxylic Acid C5, n-Valeric acid, Pentanoic acid, Pentanoate, Pentane 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, V9759.
COMMENT: PRIMe compound in-house ID 313
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$NAME: Propylacetic acid
CH$NAME: 1-Butanecarboxylic acid
CH$NAME: Valerate
CH$NAME: Valerianic acid
CH$NAME: Carboxylic Acid C5
CH$NAME: n-Valeric acid
CH$NAME: Pentanoic acid
CH$NAME: Pentanoate
CH$NAME: Pentane Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Valeric acid
CH$FORMULA: C₅H₁₀O₂
CH$EXACT_MASS: 102.133
CH$SMILES: CCCCC(=O)O
CH$IUPAC: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
CH$LINK: CAS 109-52-4
CH$LINK: KEGG C00803
CH$LINK: PUBCHEM CID:7991
CH$LINK: INCHIKEY NQPDZGIKBAWPEJ-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 102.11

PK$SPLASH: splash10-03di-9000000000-935313da6702dd442250
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  41.0 3422.0 32
  42.0 13648.0 128
  59.0 4200.0 39
  60.0 106935.0 999
  61.0 8078.0 75
  102.0 6908.0 65
//