MassBank Record: MSBNK-Metabolon-MT000124
ACCESSION: MSBNK-Metabolon-MT000124
RECORD_TITLE: Palmitoylcarnitine; LC-ESI-IT; MS2; m/z: 400.4; [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$NAME: Palmitoylcarnitine
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty esters; Fatty acyl carnitines
CH$FORMULA: C23H46NO4+
CH$EXACT_MASS: 400.34268
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(CC(O)=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1
CH$LINK: CAS
1935-18-8
CH$LINK: HMDB
HMDB00222
CH$LINK: KEGG
C02990
CH$LINK: LIPIDMAPS
LMFA07070004
CH$LINK: PUBCHEM
CID:462
CH$LINK: INCHIKEY
XOMRRQXKHMYMOC-UHFFFAOYSA-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$FOCUSED_ION: PRECURSOR_M/Z 400.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0006-0139000000-911f8c8e628fd4de48fd
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
123.2 1.9 19
124.4 0.5 5
125.2 0.9 9
137.2 1.7 17
138.1 0.2 2
139.1 0.4 4
144.1 4.4 44
145.1 0.2 2
150.2 0.1 1
151.2 0.8 8
152.2 0.1 1
154.4 0.3 3
157.2 0.1 1
159.0 0.1 1
165.2 1.2 12
166.3 0.1 1
169.4 0.2 2
171.3 0.2 2
173.3 0.1 1
177.5 0.2 2
179.2 0.3 3
185.1 0.1 1
187.6 0.2 2
215.0 0.2 2
221.2 1.6 16
222.3 0.2 2
239.1 30.4 304
240.2 2.4 24
249.4 0.2 2
257.3 3.3 33
258.3 0.5 5
271.3 0.2 2
281.3 0.2 2
285.2 0.3 3
289.9 0.2 2
299.1 0.6 6
310.5 0.3 3
321.5 0.1 1
322.4 0.4 4
341.2 100.0 999
342.2 10.5 105
355.3 0.5 5
356.3 0.1 1
367.0 0.1 1
376.4 0.3 3
381.2 0.2 2
382.5 0.2 2
//
system version 2.2.6-SNAPSHOT