ACCESSION: MSBNK-Metabolon-MT000124
RECORD_TITLE: Palmitoylcarnitine; LC-ESI-IT; MS2; m/z: 400.4; [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$NAME: Palmitoylcarnitine
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty esters; Fatty acyl carnitines
CH$FORMULA: C₂₃H₄₆NO₄⁺
CH$EXACT_MASS: 400.34268
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(CC(O)=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1
CH$LINK: CAS 1935-18-8
CH$LINK: HMDB HMDB00222
CH$LINK: KEGG C02990
CH$LINK: LIPIDMAPS LMFA07070004
CH$LINK: PUBCHEM CID:462
CH$LINK: INCHIKEY XOMRRQXKHMYMOC-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$FOCUSED_ION: PRECURSOR_M/Z 400.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0006-0139000000-911f8c8e628fd4de48fd
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  123.2 1.9 19
  124.4 0.5 5
  125.2 0.9 9
  137.2 1.7 17
  138.1 0.2 2
  139.1 0.4 4
  144.1 4.4 44
  145.1 0.2 2
  150.2 0.1 1
  151.2 0.8 8
  152.2 0.1 1
  154.4 0.3 3
  157.2 0.1 1
  159.0 0.1 1
  165.2 1.2 12
  166.3 0.1 1
  169.4 0.2 2
  171.3 0.2 2
  173.3 0.1 1
  177.5 0.2 2
  179.2 0.3 3
  185.1 0.1 1
  187.6 0.2 2
  215.0 0.2 2
  221.2 1.6 16
  222.3 0.2 2
  239.1 30.4 304
  240.2 2.4 24
  249.4 0.2 2
  257.3 3.3 33
  258.3 0.5 5
  271.3 0.2 2
  281.3 0.2 2
  285.2 0.3 3
  289.9 0.2 2
  299.1 0.6 6
  310.5 0.3 3
  321.5 0.1 1
  322.4 0.4 4
  341.2 100.0 999
  342.2 10.5 105
  355.3 0.5 5
  356.3 0.1 1
  367.0 0.1 1
  376.4 0.3 3
  381.2 0.2 2
  382.5 0.2 2
//