MassBank Record: KO002559

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Carnitine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID4023208
CH$LINK: INCHIKEY PHIQHXFUZVPYII-ZCFIWIBFSA-N
CH$LINK: KEGG C00318
CH$LINK: NIKKAJI J9.362I
CH$LINK: PUBCHEM SID:3612

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.
  28.8 14851.5 1.0
  41.1 143564.0 3.0
  43.0 5905950.0 107.0
  45.0 143564.0 3.0
  57.1 4594060.0 83.0
  58.1 811882.0 15.0
  59.1 1356440.0 25.0
  60.1 1.86436E7 337.0
  60.9 564357.0 10.0
  67.2 69307.0 1.0
  68.7 39604.0 1.0
  70.8 34653.5 1.0
  81.1 84158.5 2.0
  84.3 94059.5 2.0
  84.9 5.5203E7 999.0
  88.2 34653.5 1.0
  88.9 9901.0 1.0
  95.1 14851.5 1.0
  99.2 39604.0 1.0
  102.1 3.46783E7 628.0
  102.9 4.73317E7 857.0
  108.9 59406.0 1.0
  112.8 29703.0 1.0
  116.8 49505.0 1.0
  118.5 29703.0 1.0
  120.9 54455.5 1.0
  144.3 59406.0 1.0
  162.3 6801990.0 123.0
//