ACCESSION: MSBNK-Metabolon-MT000085
RECORD_TITLE: 5-Dodecenoic acid (12:1(n-7)); LC-ESI-IT; MS2; m/z: 197.2; [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$NAME: 5-Dodecenoic acid (12:1(n-7))
CH$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
//