MassBank Record: MT000049

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Undecanoic acid; LC-ESI-IT; MS2; m/z: 185.2; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000049
RECORD_TITLE: Undecanoic acid; LC-ESI-IT; MS2; m/z: 185.2; [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$NAME: Undecanoic acid
CH$NAME: undecanoate (11:0)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C11H22O2
CH$EXACT_MASS: 186.161979999999999790816218592226505279541015625
CH$SMILES: CCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
CH$LINK: CAS 112-37-8
CH$LINK: COMPTOX DTXSID8021690
CH$LINK: HMDB HMDB00947
CH$LINK: INCHIKEY ZDPHROOEEOARMN-UHFFFAOYSA-N
CH$LINK: LIPIDMAPS LMFA01010011

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$FOCUSED_ION: PRECURSOR_M/Z 185.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-0900000000-26f27c3846a00308245b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  167.2 0.7 7
  185.2 100.0 999
  186.2 33.6 336
//