ACCESSION: MSBNK-Keio_Univ-KO009087
RECORD_TITLE: O-Acetylcarnitine; LC-ESI-IT; MS2; m/z: 204; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-000j-9500000000-ef60f31e3e0de6738dad
PK$ANNOTATION: m/z struct. num formula mass
  60.2 1 1 C3H10N 60.08132
  85.1 0 1 C4H5O2 85.02895
  145.0 1 1 C6H9O4 145.05008
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  57.2 242.91 1
  58.2 29.20 1
  59.5 36.26 1
  60.2 54351.15 226
  61.1 115.20 1
  63.9 77.16 1
  66.0 44.60 1
  69.5 241.10 1
  74.1 130.01 1
  84.2 125.58 1
  85.1 239846.74 999
  86.0 401.84 2
  88.5 35.19 1
  89.9 28.52 1
  95.5 64.60 1
  97.5 6.60 1
  103.1 13.29 1
  107.1 15.60 1
  116.1 27.48 1
  129.1 12.50 1
  136.1 15.55 1
  143.0 38.60 1
  144.1 8261.99 34
  145.0 159723.58 665
  146.0 145.83 1
  157.9 118.13 1
  161.1 46.67 1
  162.2 20.19 1
  169.1 160.16 1
  175.1 123.73 1
  186.1 122.50 1
  187.1 267.96 1
  189.7 67.25 1
  204.1 310.74 1
  220.2 10.29 1
  221.9 44.39 1
  230.1 19.60 1
  242.3 15.12 1
  244.5 16.88 1
  246.2 43.48 1
//