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MassBank Record: MT000060

Butyrylcarnitine; LC-ESI-IT; MS2; m/z: 232.2; [M]+

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

ACCESSION: MT000060
RECORD_TITLE: Butyrylcarnitine; LC-ESI-IT; MS2; m/z: 232.2; [M]+
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$NAME: Butyrylcarnitine
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty esters; Fatty acyl carnitines
CH$FORMULA: C11H22NO4+
CH$EXACT_MASS: 232.15488
CH$SMILES: CCCC(=O)OC([H])(CC(O)=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1/t9-/m1/s1
CH$LINK: CAS 25576-40-3
CH$LINK: HMDB HMDB02013
CH$LINK: KEGG C02862
CH$LINK: LIPIDMAPS LMFA07070003
CH$LINK: PUBCHEM CID:213145
CH$LINK: INCHIKEY QWYFHHGCZUCMBN-SECBINFHSA-O

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$FOCUSED_ION: PRECURSOR_M/Z 232.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0079-4900000000-e6aeaba1a6a328a52e6d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  71.2 1.3 13
  72.2 1.8 18
  73.2 0.5 5
  74.4 0.1 1
  85.1 100.0 999
  86.2 7.6 76
  95.3 0.1 1
  101.3 0.1 1
  106.2 0.1 1
  106.9 0.3 3
  117.2 0.1 1
  119.2 0.5 5
  120.1 0.1 1
  121.2 0.7 7
  129.0 0.9 9
  130.2 0.4 4
  130.9 0.2 2
  133.1 0.3 3
  135.0 0.1 1
  144.2 6.1 61
  145.1 0.7 7
  147.0 0.5 5
  148.1 2.6 26
  149.2 0.3 3
  155.0 0.7 7
  155.9 0.3 3
  157.2 0.3 3
  161.1 1.0 10
  163.2 0.2 2
  171.1 1.6 16
  173.1 86.4 863
  174.1 13.9 139
  175.2 1.0 10
  177.1 1.6 16
  181.0 0.3 3
  184.1 13.9 139
  185.2 82.9 828
  186.2 13.3 133
  187.2 2.3 23
  188.1 1.0 10
  189.1 1.7 17
  191.2 0.7 7
  199.1 0.7 7
  200.1 0.9 9
  201.2 1.6 16
  203.0 4.4 44
  205.0 0.7 7
  207.4 0.2 2
  211.1 0.1 1
  213.1 2.7 27
  215.0 3.5 35
  216.3 0.3 3
  217.2 0.7 7
  218.9 0.4 4
  222.3 0.3 3
  229.0 0.2 2
  247.3 0.1 1
//

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