MassBank Record: KO009088

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O-Acetylcarnitine; LC-ESI-IT; MS3; m/z: 204/145; [M+H]+

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

ACCESSION: KO009088
RECORD_TITLE: O-Acetylcarnitine; LC-ESI-IT; MS3; m/z: 204/145; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A143
COMMENT: [MS2] KO009087

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$LINK: KEGG C02571
CH$LINK: PUBCHEM SID:5567
CH$LINK: INCHIKEY RDHQFKQIGNGIED-QMMMGPOBSA-O

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.40

MS$FOCUSED_ION: PRECURSOR_M/Z 204/145
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-9000000000-904485840aeb9577d7ba
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.3 7.06 1
  58.1 6.59 1
  60.2 4.00 1
  85.1 17715.17 999
  86.2 5.12 1
  103.1 7.71 1
  114.2 20.23 1
  135.0 2.18 1
  145.1 40.07 2
  145.9 6.00 1
  159.0 1.18 1
  163.8 3.18 1
//