MassBank Record: KO009089

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O-Acetylcarnitine; LC-ESI-IT; MS3; m/z: 204/85; [M+H]+

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

ACCESSION: KO009089
RECORD_TITLE: O-Acetylcarnitine; LC-ESI-IT; MS3; m/z: 204/85; [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 0.70/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 204/85
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-6920000000-83bf74cb0d906c0b7ac5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.2 27.00 395
  74.2 3.97 58
  85.1 68.26 999
  99.2 3.83 56
  103.0 13.92 204
  107.1 4.69 69
  114.0 20.40 299
  116.1 5.43 79
  121.0 2.69 39
  128.2 1.46 21
  136.1 11.62 170
  137.1 7.83 115
  143.1 4.15 61
  149.1 3.08 45
  152.1 14.15 207
  171.2 1.84 27
  172.2 3.23 47
  172.9 16.72 245
  175.0 19.79 290
  187.1 5.15 75
  188.1 1.30 19
  199.2 1.83 27
  200.4 0.77 11
  213.2 6.35 93
  221.2 7.05 103
  223.1 2.62 38
  225.2 5.98 88
  234.8 1.14 17
  239.0 4.92 72
  246.6 13.06 191
//