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MassBank Record: MT000082

Carnitine; LC-ESI-IT; MS2; m/z: 162.2; [M+H]+

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

ACCESSION: MT000082
RECORD_TITLE: Carnitine; LC-ESI-IT; MS2; m/z: 162.2; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Carnitine
CH$COMPOUND_CLASS: Natural Product
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: HMDB HMDB00062
CH$LINK: KEGG C00487
CH$LINK: INCHIKEY PHIQHXFUZVPYII-ZCFIWIBFSA-N
CH$LINK: COMPTOX DTXSID4023208

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 162.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0w29-6900000000-d0136248acdd706e650b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  57.2 0.2 2
  60.2 89.6 895
  61.2 2.7 27
  85.1 8.3 83
  86.1 0.4 4
  87.2 0.1 1
  88.2 0.1 1
  91.1 0.2 2
  93.1 0.1 1
  102.2 32.0 320
  103.1 100.0 999
  104.1 3.9 39
  105.2 0.5 5
  106.1 0.1 1
  107.1 0.1 1
  115.0 0.2 2
  117.1 0.3 3
  118.1 1.0 10
  119.1 0.7 7
  121.1 0.3 3
  123.2 0.1 1
  126.1 0.2 2
  129.1 0.2 2
  130.1 0.1 1
  131.0 0.3 3
  132.1 0.3 3
  133.1 0.5 5
  134.0 0.2 2
  135.2 0.4 4
  143.1 0.4 4
  144.0 1.1 11
  145.1 0.4 4
  147.2 0.3 3
  149.0 0.2 2
  152.7 0.3 3
  162.2 3.3 33
  163.1 0.3 3
//

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