ACCESSION: MSBNK-Metabolon-MT000036
RECORD_TITLE: Acetylcarnitine; LC-ESI-IT; MS2; m/z: 204.2; [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$NAME: Acetylcarnitine
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty esters; Fatty acyl carnitines
CH$FORMULA: C₉H₁₈NO₄⁺
CH$EXACT_MASS: 204.12358
CH$SMILES: CC(=O)OC([H])(CC(O)=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1
CH$LINK: CAS 5080-50-2
CH$LINK: HMDB HMDB00201
CH$LINK: KEGG C02571
CH$LINK: PUBCHEM CID:439756
CH$LINK: INCHIKEY RDHQFKQIGNGIED-MRVPVSSYSA-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$FOCUSED_ION: PRECURSOR_M/Z 204.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000j-9600000000-d204087c2e599642ef8c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  60.2 9.5 95
  61.2 0.3 3
  85.1 100.0 999
  86.1 2.4 24
  144.3 8.7 87
  145.0 73.5 734
  146.1 2.3 23
  177.1 0.4 4
  185.0 0.2 2
  187.1 0.2 2
//