MassBank Record: KO000630



 Decanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM SID:4728
AC$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 //