MassBank Record: KO002337

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O-Acetylcarnitine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO002337
RECORD_TITLE: O-Acetylcarnitine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A143

CH$NAME: O-Acetylcarnitine
CH$NAME: O-Acetyl-L-carnitine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H18NO4+
CH$EXACT_MASS: 204.12358
CH$SMILES: CC(=O)O[C@@H](CC(O)=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1
CH$LINK: CHEBI 15960
CH$LINK: INCHIKEY RDHQFKQIGNGIED-QMMMGPOBSA-O
CH$LINK: KEGG C02571
CH$LINK: PUBCHEM SID:5567

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 205
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9000000000-724e03c7a08e09d1be52
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  29.3 69307.0 1.0
  39.2 59406.0 1.0
  41.1 99010.0 2.0
  43.0 3960400.0 73.0
  43.9 118812.0 2.0
  44.9 361386.0 7.0
  55.0 9901.0 1.0
  57.3 4267330.0 79.0
  58.2 1529700.0 28.0
  59.2 500000.0 9.0
  60.1 3886140.0 72.0
  61.1 113862.0 2.0
  67.0 94059.5 2.0
  68.9 29703.0 1.0
  70.0 44554.5 1.0
  78.4 24752.5 1.0
  84.3 4465350.0 82.0
  85.1 5.41634E7 999.0
  102.5 24752.5 1.0
  105.9 14851.5 1.0
  116.9 34653.5 1.0
  128.9 74257.5 1.0
//