MassBank Record: MT000085



 5-Dodecenoic acid (12:1(n-7)); LC-ESI-IT; MS2; m/z: 197.2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000085
RECORD_TITLE: 5-Dodecenoic acid (12:1(n-7)); LC-ESI-IT; MS2; m/z: 197.2; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: 5-Dodecenoic acid (12:1(n-7)) CH$NAME: 5-dodecenoate (12:1(n-7)) CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids CH$FORMULA: C12H22O2 CH$EXACT_MASS: 198.16198 CH$SMILES: CCCCCCC=CCCCC(O)=O CH$IUPAC: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- CH$LINK: CAS 2430-94-6 CH$LINK: HMDB HMDB00529 CH$LINK: LIPIDMAPS LMFA01030226 CH$LINK: INCHIKEY IJBFSOLHRKELLR-FPLPWBNLSA-N
AC$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 197.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-004j-0900000000-83d009697d36f3133e61 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 59.0 6.0 60 179.2 100.0 999 180.3 11.0 110 197.3 68.0 679 198.3 12.0 120 //