MassBank Record: MSBNK-Metabolon-MT000070
ACCESSION: MSBNK-Metabolon-MT000070
RECORD_TITLE: Myristoleic acid (14:1(n-5)); LC-ESI-IT; MS2; m/z: 225.3; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.
CH$NAME: Myristoleic acid (14:1(n-5))
CH$NAME: myristoleate (14:1(n-5))
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acid
CH$FORMULA: C14H26O2
CH$EXACT_MASS: 226.19328
CH$SMILES: CCCCC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-
CH$LINK: CAS
544-64-9
CH$LINK: HMDB
HMDB02000
CH$LINK: KEGG
C08322
CH$LINK: LIPIDMAPS
LMFA01030051
CH$LINK: INCHIKEY
YWWVWXASSLXJHU-WAYWQWQTSA-N
CH$LINK: COMPTOX
DTXSID5041568
AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 225.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-004i-0090000000-e588f40ae851251aee81
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
81.2 0.4 4
83.2 0.3 3
94.9 0.2 2
97.1 0.2 2
111.2 0.4 4
153.1 0.8 8
168.3 0.5 5
169.4 0.7 7
181.1 0.4 4
182.3 0.1 1
189.0 2.1 21
190.4 0.9 9
197.3 0.6 6
205.4 0.2 2
207.3 7.3 73
208.2 1.0 10
225.2 100.0 999
226.2 40.3 403
//