MassBank Record: MSBNK-Keio_Univ-KO000632
ACCESSION: MSBNK-Keio_Univ-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
//