MassBank Record: MT000004

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Pentanoic acid; LC-ESI-IT; MS2; m/z: 101.2; [M-H]-

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

ACCESSION: MT000004
RECORD_TITLE: Pentanoic acid; LC-ESI-IT; MS2; m/z: 101.2; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Pentanoic acid
CH$NAME: valeric acid
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C5H10O2
CH$EXACT_MASS: 102.06808
CH$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$LINK: HMDB HMDB00892
CH$LINK: KEGG C00803
CH$LINK: LIPIDMAPS LMFA01010005
CH$LINK: INCHIKEY NQPDZGIKBAWPEJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021655

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 101.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0udi-3900000000-dd2e8ada707700a86c15
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.1 35.2 352
  73.2 0.8 8
  75.1 0.2 2
  82.2 0.5 5
  83.2 0.5 5
  101.1 100.0 999
  102.1 7.2 72
//