MassBank Record: MT000011



 1,5-Anhydroglucitol; LC-ESI-IT; MS2; m/z: 163.2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000011
RECORD_TITLE: 1,5-Anhydroglucitol; LC-ESI-IT; MS2; m/z: 163.2; [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$NAME: 1,5-Anhydroglucitol CH$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
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 //