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MassBank Record: KO000631

Decanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000631
RECORD_TITLE: Decanoic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00di-1900000000-d5dbc60c65c1a7d34e2f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  44.900 123762.5 18
  55.100 24752.5 4
  57.400 14851.5 2
  58.800 118812.0 18
  71.100 118812.0 18
  73.000 29703.0 4
  79.000 292079.5 43
  80.100 59406.0 9
  83.200 64356.5 10
  88.800 49505.0 7
  95.100 39604.0 6
  97.200 84158.5 13
  99.200 103960.5 15
  109.100 39604.0 6
  110.500 24752.5 4
  127.500 44554.5 7
  132.900 14851.5 2
  151.200 113861.5 17
  153.100 777228.5 116
  171.200 6712878.0 999
//

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