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) \n

ACCESSION: MT000082
RECORD_TITLE: Carnitine; LC-ESI-IT; MS2; m/z: 162.2; [M+H]+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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
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 //