ACCESSION: MSBNK-Keio_Univ-KO002559
RECORD_TITLE: Carnitine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0ue9-8900000000-cf37f0a721cd52d86e8e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  28.800 14851.5 1
  41.100 143564.5 3
  43.000 5905946.5 107
  45.000 143564.5 3
  57.100 4594064.0 83
  58.100 811882.0 15
  59.100 1356437.0 25
  60.100 18643583.0 337
  60.900 564357.0 10
  67.200 69307.0 1
  68.700 39604.0 1
  70.800 34653.5 1
  81.100 84158.5 2
  84.300 94059.5 2
  84.900 55203025.5 999
  88.200 34653.5 1
  88.900 9901.0 1
  95.100 14851.5 1
  99.200 39604.0 1
  102.100 34678252.5 628
  102.900 47331730.5 857
  108.900 59406.0 1
  112.800 29703.0 1
  116.800 49505.0 1
  118.500 29703.0 1
  120.900 54455.5 1
  144.300 59406.0 1
  162.300 6801987.0 123
//