MassBank Record: MSBNK-Keio_Univ-KO000630
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
//