ACCESSION: MSBNK-Keio_Univ-KO000630
RECORD_TITLE: Decanoic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-0900000000-f1e000384728ee06f802
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  44.600 14851.5 1
  59.200 163366.5 1
  71.000 163366.5 1
  73.000 168317.0 1
  79.100 381188.5 1
  80.000 34653.5 1
  80.400 19802.0 1
  82.900 94059.5 1
  85.100 113861.5 1
  89.100 227723.0 1
  94.900 143564.5 1
  97.300 103960.5 1
  98.900 396040.0 1
  100.900 84158.5 1
  109.400 148515.0 1
  110.800 39604.0 1
  112.900 49505.0 1
  125.100 188119.0 1
  127.000 1153466.5 3
  153.200 1475249.0 3
  168.900 34653.5 1
  171.200 450584609.0 999
  189.700 138614.0 1
//