ACCESSION: MSBNK-Keio_Univ-KO002561
RECORD_TITLE: Carnitine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4l-9000000000-2402e260a330ff1772a1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  28.900 24752.5 3
  38.900 29703.0 4
  41.100 153465.5 21
  43.100 5876243.5 793
  44.100 940595.0 127
  44.900 1069308.0 144
  56.300 49505.0 7
  57.300 940595.0 127
  58.300 7405948.0 999
  59.100 1985150.5 268
  60.200 3168320.0 427
  61.100 193069.5 26
  72.900 24752.5 3
  84.000 54455.5 7
  85.300 737624.5 99
  102.000 707921.5 95
  103.000 44554.5 6
//