ACCESSION: MSBNK-Antwerp_Univ-METOX_P100233_9EE2
RECORD_TITLE: D-(+)-Glucosamine hydrochloride; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+
DATE: 2021.12.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1002

CH$NAME: D-(+)-Glucosamine hydrochloride
CH$NAME: D-Glucosamine
CH$NAME: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₃NO₅
CH$EXACT_MASS: 179.0794
CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O
CH$IUPAC: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1
CH$LINK: CAS 3416-24-8
CH$LINK: CHEBI 47977
CH$LINK: KEGG C00329
CH$LINK: PUBCHEM CID:439213
CH$LINK: INCHIKEY MSWZFWKMSRAUBD-IVMDWMLBSA-N
CH$LINK: CHEMSPIDER 388352

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0686
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 102056
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0udl-0690000000-0a12a40b130c3354859f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0356 CH6Na+ 1 41.0362 -14.85
  82.0137 H4NO4+ 1 82.0135 2.86
  102.0894 C3H13NNaO+ 2 102.0889 4.2
  112.0341 H9NaO5+ 2 112.0342 -1.3
  113.019 C3H6NaO3+ 1 113.0209 -16.8
  116.9944 C5H2NaO2+ 1 116.9947 -2.96
  125.9804 C2HNNaO4+ 2 125.9798 5.3
  136.0357 C4H8O5+ 3 136.0366 -7.04
  136.0726 C5H12O4+ 3 136.073 -3.34
  139.0603 C5H10NNaO2+ 3 139.0604 -0.78
  143.0285 C4H8NaO4+ 1 143.0315 -20.64
  144.999 C2H4NNaO5+ 2 144.9982 5.54
  145.0511 C6H9O4+ 1 145.0495 10.97
  172.0587 C5H11NNaO4+ 1 172.058 4
  183.0305 C6H8NaO5+ 1 183.0264 22.45
  202.0637 C6H13NNaO5+ 1 202.0686 -24.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0356 16.5 2
  82.0137 39 5
  102.0894 261.6 35
  112.0341 832.4 111
  113.019 531.2 71
  116.9944 47.2 6
  125.9804 9.1 1
  136.0357 37 4
  136.0726 15.3 2
  139.0603 58.1 7
  143.0285 3775 505
  144.999 24.6 3
  145.0511 17.3 2
  172.0587 14 1
  183.0305 21 2
  202.0637 7458.7 999
//