MassBank Record: MT000112

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Isobar: glucose,fructose,mannose,galactose; LC-ESI-IT; MS2; m/z: 179.2; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000112
RECORD_TITLE: Isobar: glucose,fructose,mannose,galactose; LC-ESI-IT; MS2; m/z: 179.2; [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$NAME: Isobar: glucose,fructose,mannose,galactose
CH$COMPOUND_CLASS: Natural Product; Monosaccharide
CH$FORMULA: C6H12O6
CH$EXACT_MASS: 180.063389999999998281055013649165630340576171875
CH$SMILES: OCC(O1)C(O)C(O)C(O)C(O)1
CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
CH$LINK: CAS 492-62-6
CH$LINK: HMDB HMDB00122
CH$LINK: INCHIKEY WQZGKKKJIJFFOK-UHFFFAOYSA-N
CH$LINK: KEGG C00267

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$FOCUSED_ION: PRECURSOR_M/Z 179.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03du-2900000000-8b4969661fc601d4c994
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  59.2 3.1 31
  71.2 5.2 52
  73.3 0.2 2
  75.2 0.3 3
  81.3 0.3 3
  83.0 0.1 1
  85.1 0.7 7
  87.1 13.8 138
  89.1 77.0 769
  95.0 0.2 2
  97.1 0.5 5
  99.2 0.7 7
  100.1 0.4 4
  101.2 13.1 131
  103.2 0.2 2
  104.3 0.2 2
  106.2 2.4 24
  106.8 8.4 84
  107.5 0.3 3
  113.1 21.1 211
  115.2 1.1 11
  116.1 1.0 10
  117.1 0.6 6
  119.1 48.1 481
  125.1 5.7 57
  127.0 0.1 1
  129.1 0.2 2
  129.8 0.2 2
  131.0 23.7 237
  133.5 0.4 4
  134.2 0.7 7
  135.1 0.8 8
  136.4 0.3 3
  137.0 0.1 1
  138.0 0.4 4
  140.1 0.3 3
  141.6 0.2 2
  143.1 100.0 999
  144.0 0.3 3
  145.4 0.2 2
  149.0 15.2 152
  149.9 0.2 2
  151.2 0.1 1
  152.1 0.2 2
  161.0 87.4 873
  162.2 0.5 5
  162.9 0.2 2
  180.3 0.1 1
//