MassBank Record: PS024802

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Enanthic acid, Heptylic acid, Oenanthic acid, Heptoic acid, Carboxylic Acid C7, Heptanoic acid; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS024802
RECORD_TITLE: Enanthic acid, Heptylic acid, Oenanthic acid, Heptoic acid, Carboxylic Acid C7, Heptanoic 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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID 248
COMMENT: Source compound SIGMA, H9378.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: Heptanoic acid
CH$NAME: Heptoic acid
CH$NAME: Heptylic acid
CH$NAME: Enanthic acid
CH$NAME: Oenanthic acid
CH$NAME: Carboxylic Acid C7
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Heptanoic acid
CH$FORMULA: C7H14O2
CH$EXACT_MASS: 130.1870000000000118234311230480670928955078125
CH$SMILES: CCCCCCC(=O)O
CH$IUPAC: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
CH$LINK: CAS 111-14-8
CH$LINK: INCHIKEY MNWFXJYAOYHMED-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8094

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 130.6

PK$SPLASH: splash10-014i-9000000000-fda8ab5e3634eb5e887b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  68.0 82728.0 403
  69.0 204961.0 999
  89.0 25183.0 123
  90.0 6821.0 33
//