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Copy pathMSBNK-Metabolon-MT000011.txt
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MSBNK-Metabolon-MT000011.txt
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ACCESSION: MSBNK-Metabolon-MT000011
RECORD_TITLE: 1,5-Anhydroglucitol; LC-ESI-IT; MS2; m/z: 163.2; [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$NAME: 1,5-Anhydroglucitol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H12O5
CH$EXACT_MASS: 164.06847
CH$SMILES: OCC([H])(O1)C([H])(O)C([H])(O)C([H])(O)C1
CH$IUPAC: InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
CH$LINK: CAS 154-58-5
CH$LINK: HMDB HMDB02712
CH$LINK: KEGG C07326
CH$LINK: INCHIKEY MPCAJMNYNOGXPB-SLPGGIOYSA-N
CH$LINK: COMPTOX DTXSID60893379
AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 163.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0w30-0900000000-7cd7be2b3ef8c9d328e3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
57.2 0.4 4
59.2 1.3 13
71.2 6.4 64
73.2 1.5 15
75.2 0.2 2
81.2 0.2 2
83.2 2.1 21
85.2 6.4 64
87.2 0.6 6
89.1 3.9 39
97.2 2.4 24
99.2 0.9 9
101.1 100.0 999
102.0 0.2 2
103.1 1.0 10
113.1 78.2 781
114.1 0.1 1
115.1 1.4 14
117.1 0.2 2
118.1 0.2 2
119.1 0.2 2
125.1 1.2 12
126.2 0.2 2
127.2 0.7 7
129.5 0.2 2
130.5 9.4 94
131.0 51.8 517
134.1 0.2 2
135.1 0.1 1
136.3 0.1 1
143.1 7.6 76
144.1 0.2 2
145.1 7.0 70
147.1 0.2 2
163.1 0.3 3
//