ACCESSION: MSBNK-Keio_Univ-KO002558
RECORD_TITLE: Carnitine; LC-ESI-QQ; MS2; CE:20 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 C041

CH$NAME: Carnitine
CH$NAME: 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner
CH$NAME: Vitamin BT
CH$NAME: L-gamma-Trimethyl-beta-hydroxybutyrobetaine
CH$NAME: Levocarnitine
CH$NAME: L-Carnitine
CH$NAME: (R)-Carnitine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₅NO₃
CH$EXACT_MASS: 161.10519
CH$SMILES: [O-1]C(=O)CC(O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
CH$LINK: CAS 541-15-1
CH$LINK: CHEBI 16347
CH$LINK: KEGG C00318
CH$LINK: NIKKAJI J9.362I
CH$LINK: PUBCHEM SID:3612
CH$LINK: INCHIKEY PHIQHXFUZVPYII-ZCFIWIBFSA-N
CH$LINK: COMPTOX DTXSID4023208

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 163
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ik9-0900000000-e37d3def2de1af5bd2f5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.100 277228.0 1
  57.100 277228.0 1
  60.200 11396051.0 57
  61.000 59406.0 1
  67.200 34653.5 1
  69.100 29703.0 1
  71.200 202970.5 1
  73.100 24752.5 1
  75.000 19802.0 1
  81.100 108911.0 1
  83.300 59406.0 1
  84.900 19183187.5 96
  89.000 84158.5 1
  99.200 163366.5 1
  100.100 39604.0 1
  102.100 22401012.5 112
  102.900 88841673.0 444
  109.200 391089.5 2
  113.500 44554.5 1
  116.700 29703.0 1
  120.300 29703.0 1
  121.200 79208.0 1
  127.000 544555.0 3
  144.800 49505.0 1
  145.100 198020.0 1
  161.600 391089.5 2
  162.200 199817031.5 999
//