MassBank Record: MT000098

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Octanoylcarnitine; LC-ESI-IT; MS2; m/z: 288.3; [M]+

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

ACCESSION: MT000098
RECORD_TITLE: Octanoylcarnitine; LC-ESI-IT; MS2; m/z: 288.3; [M]+
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$NAME: Octanoylcarnitine
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty esters; Fatty acyl carnitines
CH$FORMULA: C15H30NO4+
CH$EXACT_MASS: 288.21748
CH$SMILES: CCCCCCCC(=O)OC(CC(O)=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1
CH$LINK: CAS 3671-77-0
CH$LINK: PUBCHEM CID:123702
CH$LINK: INCHIKEY CXTATJFJDMJMIY-UHFFFAOYSA-O

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 288.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-004i-4190000000-9bcf37803c7107337ab9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  85.0 56.0 559
  86.0 0.3 3
  109.1 0.9 9
  127.1 15.0 150
  128.1 0.1 1
  144.1 3.0 30
  145.2 0.5 5
  210.2 0.3 3
  210.8 1.3 13
  229.1 100.0 999
  230.2 1.3 13
//