MassBank Record: MSBNK-Keio_Univ-KO001288
ACCESSION: MSBNK-Keio_Univ-KO001288
RECORD_TITLE: Lauric 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 L013
CH$NAME: Laurate
CH$NAME: Dodecanoic acid
CH$NAME: Lauric acid
CH$NAME: Dodecylcarboxylate
CH$NAME: Dodecanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H24O2
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
CH$LINK: CAS
143-07-7
CH$LINK: CHEBI
30805
CH$LINK: CHEMPDB DAO
CH$LINK: KEGG
C02679
CH$LINK: NIKKAJI
J2.548H
CH$LINK: PUBCHEM
SID:5649
CH$LINK: INCHIKEY
POULHZVOKOAJMA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5021590
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 199
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9600000000-25d268515337ef276c60
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
37.100 29703.0 285
45.100 64356.5 618
74.700 94059.5 904
79.000 39604.0 381
93.000 39604.0 381
95.300 103960.5 999
97.300 34653.5 333
98.700 19802.0 190
125.300 39604.0 381
161.200 74257.5 714
163.200 39604.0 381
179.000 34653.5 333
181.200 44554.5 428
199.300 89109.0 856
//