MassBank Record: MT000104

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Decanoic acid; LC-ESI-IT; MS2; m/z: 171.2; [M-H]-

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

ACCESSION: MT000104
RECORD_TITLE: Decanoic acid; LC-ESI-IT; MS2; m/z: 171.2; [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$NAME: Decanoic acid
CH$NAME: caprate (10:0)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.146330000000006066329660825431346893310546875
CH$SMILES: CCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
CH$LINK: CAS 334-48-5
CH$LINK: COMPTOX DTXSID9021554
CH$LINK: HMDB HMDB00511
CH$LINK: INCHIKEY GHVNFZFCNZKVNT-UHFFFAOYSA-N
CH$LINK: KEGG C01571
CH$LINK: LIPIDMAPS LMFA01010010

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$FOCUSED_ION: PRECURSOR_M/Z 171.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00di-0900000000-53ea38eb25eaea66d22a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  112.4 0.5 5
  126.2 0.1 1
  127.2 0.2 2
  138.2 0.2 2
  153.2 1.5 15
  154.2 0.1 1
  156.2 0.1 1
  171.2 100.0 999
  172.2 33.3 333
//