ACCESSION: MSBNK-Metabolon-MT000135
RECORD_TITLE: DL-Hexanoylcarnitine; LC-ESI-IT; MS2; m/z: 260.2; [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$NAME: DL-Hexanoylcarnitine
CH$NAME: hexanoylcarnitine
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty esters; Fatty acyl carnitines
CH$FORMULA: C₁₃H₂₆NO₄⁺
CH$EXACT_MASS: 260.18618
CH$SMILES: CCCCCC(=O)OC(CC(O)=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1
CH$LINK: CAS 6920-35-0
CH$LINK: HMDB HMDB00705
CH$LINK: INCHIKEY VVPRQWTYSNDTEA-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$FOCUSED_ION: PRECURSOR_M/Z 260.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0udr-9080000000-7833daddbe217ca133cd
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  85.1 94.0 939
  86.1 1.0 10
  99.1 8.8 88
  100.1 0.1 1
  117.2 0.3 3
  144.2 3.4 34
  145.2 0.1 1
  182.0 0.5 5
  182.7 1.9 19
  201.1 100.0 999
  202.1 2.6 26
  240.1 0.3 3
  242.0 0.1 1
//