ACCESSION: MSBNK-Keio_Univ-KO002333
RECORD_TITLE: O-Acetylcarnitine; LC-ESI-QQ; MS2; CE:10 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$LINK: KEGG C02571
CH$LINK: PUBCHEM SID:5567
CH$LINK: INCHIKEY RDHQFKQIGNGIED-QMMMGPOBSA-O

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 10 V

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

PK$SPLASH: splash10-0udi-0090000000-f12e2960ab91440b4e1a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.100 222772.5 1
  56.700 14851.5 1
  60.100 138614.0 1
  68.000 59406.0 1
  71.300 54455.5 1
  78.200 118812.0 1
  81.000 19802.0 1
  82.200 202970.5 1
  84.200 59406.0 1
  85.200 4514856.0 5
  96.200 39604.0 1
  98.000 193069.5 1
  107.900 49505.0 1
  109.200 14851.5 1
  113.400 49505.0 1
  114.800 84158.5 1
  117.000 24752.5 1
  125.900 54455.5 1
  127.300 153465.5 1
  139.900 39604.0 1
  140.800 29703.0 1
  144.600 935644.5 1
  145.000 6886145.5 8
  151.200 29703.0 1
  155.300 148515.0 1
  157.600 9901.0 1
  159.100 44554.5 1
  161.400 14851.5 1
  169.000 366337.0 1
  172.100 84158.5 1
  186.200 163366.5 1
  187.200 1702972.0 2
  204.300 859154324.5 999
//