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MassBank Record: KO000632

Decanoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000632
RECORD_TITLE: Decanoic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-004i-9000000000-83e77de04461ded1c4bc
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  45.100 94059.5 339
  54.300 44554.5 161
  57.400 34653.5 125
  67.400 29703.0 107
  68.900 9901.0 36
  70.800 34653.5 125
  78.900 277228.0 999
  81.300 19802.0 71
  84.700 9901.0 36
  152.900 24752.5 89
  171.400 29703.0 107
//

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