ACCESSION: MSBNK-Antwerp_Univ-METOX_P101505_EF88
RECORD_TITLE: N-ACETYLGLUCOSAMINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-994
AC$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$FOCUSED_ION: BASE_PEAK 244.0791
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 445385
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$SPLASH: splash10-001a-9800000000-c7f058def40f9172de21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0388 C3H5+ 1 41.0386 5.71
  42.0342 C2H4N+ 1 42.0338 7.86
  43.0176 C2H3O+ 1 43.0178 -5.5
  55.0541 C4H7+ 1 55.0542 -3.11
  56.049 C3H6N+ 1 56.0495 -7.61
  58.0285 C2H4NO+ 1 58.0287 -3.44
  60.044 C2H6NO+ 1 60.0444 -6.5
  62.119 H16NO2+ 1 62.1176 23.8
  65.0374 C5H5+ 1 65.0386 -18.44
  68.0496 C4H6N+ 1 68.0495 1.94
  69.0338 C4H5O+ 1 69.0335 3.76
  70.0625 CH10O3+ 1 70.0624 1
  72.042 H8O4+ 1 72.0417 4.69
  78.0326 C5H4N+ 2 78.0338 -15.43
  80.0469 C2H8O3+ 1 80.0468 1.13
  81.0328 C5H5O+ 1 81.0335 -9.02
  82.0617 C2H10O3+ 1 82.0624 -8.74
  83.0343 CH7O4+ 1 83.0339 5.51
  84.0431 C4H6NO+ 2 84.0444 -15.05
  85.0637 C5H9O+ 1 85.0648 -12.56
  86.0566 CH10O4+ 1 86.0574 -9.12
  96.0433 C5H6NO+ 2 96.0444 -11.59
  97.0264 C5H5O2+ 1 97.0284 -20.42
  98.0579 C2H10O4+ 2 98.0574 5.33
  99.042 C5H7O2+ 1 99.0441 -20.94
  100.0392 C4H6NO2+ 1 100.0393 -0.95
  104.0641 C8H8+ 1 104.0621 19.31
  108.0441 C6H6NO+ 2 108.0444 -2.85
  109.0262 C6H5O2+ 1 109.0284 -20.54
  109.0934 H15NO5+ 1 109.0945 -9.43
  110.0611 C6H8NO+ 1 110.06 10.05
  114.0528 C2H10O5+ 2 114.0523 4.92
  116.0688 C2H12O5+ 2 116.0679 7.16
  118.0847 C2H14O5+ 2 118.0836 9.76
  124.0407 C6H6NO2+ 1 124.0393 11.19
  126.0516 C3H10O5+ 1 126.0523 -5.61
  127.0371 C6H7O3+ 1 127.039 -14.62
  135.0419 C8H7O2+ 1 135.0441 -15.75
  138.0522 C4H10O5+ 2 138.0523 -0.59
  139.0651 C7H9NO2+ 1 139.0628 16.96
  140.0012 C5H2NO4+ 1 139.9978 23.94
  140.084 C8H12O2+ 1 140.0832 5.94
  144.063 C3H12O6+ 2 144.0628 1.44
  168.0641 C5H12O6+ 2 168.0628 7.26
  186.0716 C8H12NO4+ 1 186.0761 -24.03
  190.1029 C8H16NO4+ 1 190.1074 -23.54
  207.9874 C8H2NO6+ 1 207.9877 -1.49
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  41.0388 583.7 39
  42.0342 520.9 35
  43.0176 1104.8 75
  55.0541 787 53
  56.049 907.6 61
  58.0285 133.2 9
  60.044 775.2 52
  62.119 20 1
  65.0374 101.6 6
  68.0496 656.5 44
  69.0338 1998 136
  70.0625 664.5 45
  72.042 317.6 21
  78.0326 217.3 14
  80.0469 642.1 43
  81.0328 1769.1 120
  82.0617 858.1 58
  83.0343 566.8 38
  84.0431 6403.1 435
  85.0637 145.1 9
  86.0566 305.9 20
  96.0433 5235.4 356
  97.0264 2154.2 146
  98.0579 2906.1 197
  99.042 863.9 58
  100.0392 371.2 25
  104.0641 75.4 5
  108.0441 516.5 35
  109.0262 1137.7 77
  109.0934 57 3
  110.0611 291.7 19
  114.0528 437.3 29
  116.0688 124.3 8
  118.0847 29.3 1
  124.0407 81.9 5
  126.0516 4365.5 297
  127.0371 462.6 31
  135.0419 97.3 6
  138.0522 14676 999
  139.0651 101 6
  140.0012 19.1 1
  140.084 32 2
  144.063 4169.5 283
  168.0641 408.1 27
  186.0716 85.1 5
  190.1029 25.1 1
  207.9874 25.3 1
//