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MassBank Record: KO000629

Decanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000629
RECORD_TITLE: Decanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D059

CH$NAME: Decanoate
CH$NAME: Decylic acid
CH$NAME: Decanoic acid
CH$NAME: n-Capric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14633
CH$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$LINK: CHEBI 30813
CH$LINK: CHEMPDB DKA
CH$LINK: KEGG C01571
CH$LINK: NIKKAJI J2.575E
CH$LINK: PUBCHEM SID:4728
CH$LINK: INCHIKEY GHVNFZFCNZKVNT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9021554

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 171
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-771e7907916bf05e6b10
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.400 29703.0 1
  85.200 69307.0 1
  88.800 113861.5 1
  95.000 143564.5 1
  97.500 34653.5 1
  99.300 29703.0 1
  109.000 143564.5 1
  110.800 19802.0 1
  124.900 59406.0 1
  127.000 559406.5 1
  139.100 173267.5 1
  152.800 247525.0 1
  170.300 301980.5 1
  171.200 1238709159.5 999
  189.400 1079209.0 1
  264.600 14851.5 1
//

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