ACCESSION: MSBNK-Antwerp_Univ-METOX_P101906_F638
RECORD_TITLE: N-ACETYLMANNOSAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.15
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 1019

CH$NAME: N-ACETYLMANNOSAMINE
CH$NAME: N-[(2R,3S,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: [H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O
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 3615-17-6
CH$LINK: CHEBI 63154
CH$LINK: PUBCHEM CID:11096158
CH$LINK: INCHIKEY OVRNDRQMDRJTHS-OZRXBMAMSA-N
CH$LINK: CHEMSPIDER 9271300
CH$LINK: COMPTOX DTXSID20884420

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-974
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$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 345697
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$SPLASH: splash10-005i-4900000000-81c4ca3c07bc33ef500c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0501 C3H6N+ 1 56.0495 10.71
  60.0458 C2H6NO+ 1 60.0444 24.27
  69.0326 C4H5O+ 1 69.0335 -12.64
  71.0493 C4H7O+ 1 71.0491 1.62
  82.0665 C5H8N+ 1 82.0651 16.68
  83.0124 C4H3O2+ 1 83.0128 -4.6
  84.0461 C4H6NO+ 1 84.0444 20.36
  85.0878 C5H11N+ 2 85.0886 -9.62
  87.046 C4H7O2+ 1 87.0441 22.8
  88.0392 C3H6NO2+ 1 88.0393 -1
  90.0517 H10O5+ 1 90.0523 -6.03
  96.0467 C5H6NO+ 1 96.0444 23.85
  97.0299 C5H5O2+ 1 97.0284 15.87
  98.062 C5H8NO+ 1 98.06 20
  100.0406 C4H6NO2+ 1 100.0393 12.77
  102.0538 C4H8NO2+ 2 102.055 -11.46
  103.0947 C2H15O4+ 1 103.0965 -17.24
  108.0412 C3H8O4+ 1 108.0417 -5.03
  109.0272 C6H5O2+ 1 109.0284 -11.21
  114.0545 C5H8NO2+ 2 114.055 -3.92
  116.07 C5H10NO2+ 2 116.0706 -5.27
  124.0398 C6H6NO2+ 1 124.0393 4.07
  126.0564 C6H8NO2+ 1 126.055 11.71
  138.0572 C7H8NO2+ 1 138.055 16.38
  139.0635 C7H9NO2+ 2 139.0628 5.47
  144.067 C6H10NO3+ 1 144.0655 10.61
  150.038 C4H8NO5+ 1 150.0397 -11.18
  162.0748 C6H12NO4+ 1 162.0761 -8.08
  166.0806 C6H14O5+ 1 166.0836 -17.85
  168.0673 C8H10NO3+ 1 168.0655 10.75
  186.079 C8H12NO4+ 1 186.0761 15.7
  187.0866 C8H13NO4+ 1 187.0839 14.26
  204.0899 C8H14NO5+ 1 204.0866 15.86
  222.0981 C8H16NO6+ 1 222.0972 3.88
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0501 308 19
  60.0458 520.5 32
  69.0326 384.2 24
  71.0493 303.2 19
  82.0665 39.2 2
  83.0124 33.5 2
  84.0461 10847.5 686
  85.0878 53.9 3
  87.046 21 1
  88.0392 35.2 2
  90.0517 33.1 2
  96.0467 1895 120
  97.0299 339.7 21
  98.062 788.9 49
  100.0406 35.8 2
  102.0538 251.8 15
  103.0947 47 2
  108.0412 102.5 6
  109.0272 319.4 20
  114.0545 122.2 7
  116.07 93 5
  124.0398 136.2 8
  126.0564 15774.1 999
  138.0572 7947.9 503
  139.0635 17 1
  144.067 2285.1 144
  150.038 58 3
  162.0748 131.4 8
  166.0806 37.2 2
  168.0673 1206.1 76
  186.079 1196.6 75
  187.0866 17.8 1
  204.0899 1963.5 124
  222.0981 56.9 3
//