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
//