ACCESSION: MSBNK-Keio_Univ-KO002560
RECORD_TITLE: Carnitine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0r0c-9200000000-a11a4872036f3c33d25a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  29.000 99010.0 8
  41.000 257426.0 22
  43.100 9826742.5 838
  43.900 405941.0 35
  45.100 1108912.0 95
  54.900 59406.0 5
  57.300 4504955.0 384
  58.300 5222777.5 445
  59.200 4257430.0 363
  60.300 11712883.0 999
  61.100 594060.0 51
  67.100 24752.5 2
  69.300 29703.0 3
  69.800 34653.5 3
  72.800 44554.5 4
  73.400 44554.5 4
  79.400 14851.5 1
  80.900 39604.0 3
  84.000 123762.5 11
  85.000 11564368.0 986
  86.800 19802.0 2
  90.100 19802.0 2
  101.900 9103969.5 776
  102.800 3143567.5 268
  116.900 19802.0 2
  118.000 34653.5 3
  162.200 59406.0 5
  208.100 24752.5 2
//