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Copy pathMSBNK-Metabolon-MT000030.txt
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MSBNK-Metabolon-MT000030.txt
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ACCESSION: MSBNK-Metabolon-MT000030
RECORD_TITLE: Choline; LC-ESI-IT; MS2; m/z: 104.2; [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$NAME: Choline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: [C5H14NO]+
CH$EXACT_MASS: 104.10754
CH$SMILES: OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
CH$LINK: CAS 62-49-7
CH$LINK: HMDB HMDB00097
CH$LINK: KEGG C00114
CH$LINK: PUBCHEM CID:305
CH$LINK: INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8043789
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$FOCUSED_ION: PRECURSOR_M/Z 104.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0udi-3900000000-0b37e63e9c6b14a2e397
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.2 0.1 1
57.1 0.2 2
58.2 1.3 13
59.2 0.5 5
60.2 34.5 345
61.2 1.0 10
70.1 0.3 3
71.1 0.2 2
72.0 0.5 5
73.2 0.4 4
74.1 0.4 4
75.2 0.4 4
76.2 0.2 2
85.2 0.6 6
86.2 0.5 5
89.1 0.2 2
103.1 0.5 5
104.1 100.0 999
105.2 8.2 82
//