ACCESSION: MSBNK-Antwerp_Univ-METOX_P101504_FB57
RECORD_TITLE: N-ACETYLGLUCOSAMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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 1015

CH$NAME: N-ACETYLGLUCOSAMINE
CH$NAME: N-Acetyl-D-Glucosamine
CH$NAME: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₅NO₆
CH$EXACT_MASS: 221.0899
CH$SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1
CH$LINK: CAS 7512-17-6
CH$LINK: CHEBI 506227
CH$LINK: KEGG C00140
CH$LINK: PUBCHEM CID:439174
CH$LINK: INCHIKEY OVRNDRQMDRJTHS-RTRLPJTCSA-N
CH$LINK: CHEMSPIDER 388319

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 204.0864
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 263582
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$SPLASH: splash10-0005-9000000000-48b062e648924f514497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0392 C3H5+ 1 41.0386 16.15
  43.0181 C2H3O+ 1 43.0178 5.35
  44.0138 CH2NO+ 1 44.0131 16.82
  44.0498 C2H6N+ 1 44.0495 7.89
  45.0342 C2H5O+ 1 45.0335 16.83
  51.0226 C4H3+ 1 51.0229 -6.7
  53.0385 C4H5+ 1 53.0386 -1.92
  55.0427 C3H5N+ 1 55.0417 18.38
  56.0503 C3H6N+ 1 56.0495 14.85
  57.034 C3H5O+ 1 57.0335 9.11
  58.028 C2H4NO+ 1 58.0287 -12.44
  59.0362 C2H5NO+ 1 59.0366 -6.63
  60.044 C2H6NO+ 1 60.0444 -6.26
  61.0289 C2H5O2+ 1 61.0284 7.86
  68.05 C4H6N+ 1 68.0495 7.21
  69.0344 C4H5O+ 1 69.0335 12.77
  70.0279 C3H4NO+ 1 70.0287 -11.83
  70.0664 C4H8N+ 1 70.0651 17.87
  71.0496 C4H7O+ 1 71.0491 6.17
  72.046 C3H6NO+ 1 72.0444 22.6
  73.0285 C3H5O2+ 1 73.0284 0.82
  78.0311 C2H6O3+ 1 78.0311 -0.9
  80.051 C5H6N+ 1 80.0495 18.64
  81.0331 C5H5O+ 1 81.0335 -4.75
  83.0344 CH7O4+ 1 83.0339 6.4
  84.0446 C4H6NO+ 1 84.0444 2.41
  85.0291 C4H5O2+ 1 85.0284 8.36
  92.048 C3H8O3+ 2 92.0468 12.92
  96.0441 C5H6NO+ 1 96.0444 -2.6
  97.0294 C5H5O2+ 1 97.0284 9.77
  98.0601 C5H8NO+ 1 98.06 0.28
  100.0407 C4H6NO2+ 1 100.0393 13.95
  101.0274 C7H3N+ 1 101.026 14.13
  102.0559 C4H8NO2+ 1 102.055 9.35
  106.0275 C6H4NO+ 2 106.0287 -11.79
  108.0432 C6H6NO+ 2 108.0444 -10.72
  109.0279 C6H5O2+ 1 109.0284 -4.27
  110.058 C3H10O4+ 2 110.0574 6.05
  110.9799 HNO6+ 1 110.9798 0.63
  113.0463 C5H7NO2+ 2 113.0471 -7.74
  114.0539 C5H8NO2+ 2 114.055 -9.18
  121.0495 C4H9O4+ 2 121.0495 -0.44
  126.0531 C3H10O5+ 2 126.0523 6.71
  138.0527 C4H10O5+ 2 138.0523 3.28
  144.0638 C3H12O6+ 2 144.0628 6.76
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  41.0392 1735.7 290
  43.0181 3002.4 501
  44.0138 182.1 30
  44.0498 568.8 95
  45.0342 325.9 54
  51.0226 165 27
  53.0385 3003 501
  55.0427 1284 214
  56.0503 1811.3 302
  57.034 195.1 32
  58.028 69.7 11
  59.0362 87.9 14
  60.044 433.6 72
  61.0289 262.8 43
  68.05 1083.6 181
  69.0344 1455 243
  70.0279 197.3 32
  70.0664 1040.7 173
  71.0496 297.9 49
  72.046 406.4 67
  73.0285 139.9 23
  78.0311 87.2 14
  80.051 577.2 96
  81.0331 641.8 107
  83.0344 542.1 90
  84.0446 2524 421
  85.0291 141 23
  92.048 158.2 26
  96.0441 5978 999
  97.0294 1406.6 235
  98.0601 444.9 74
  100.0407 176.3 29
  101.0274 16.2 2
  102.0559 81.2 13
  106.0275 58.1 9
  108.0432 201.4 33
  109.0279 470.8 78
  110.058 88.9 14
  110.9799 13.2 2
  113.0463 279.6 46
  114.0539 175.5 29
  121.0495 28.6 4
  126.0531 69.2 11
  138.0527 710.3 118
  144.0638 68.1 11
//