ACCESSION: MSBNK-Antwerp_Univ-METOX_P101906_EF88
RECORD_TITLE: N-ACETYLMANNOSAMINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-995
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$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 288989
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$SPLASH: splash10-001i-9400000000-d77802e6a7a196f72da6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0393 C3H5+ 1 41.0386 16.79
  43.0181 C2H3O+ 1 43.0178 6.28
  44.0486 C2H6N+ 1 44.0495 -20.59
  55.0543 C4H7+ 1 55.0542 1.2
  56.0493 C3H6N+ 1 56.0495 -2.82
  60.0441 C2H6NO+ 1 60.0444 -4.88
  68.0487 C4H6N+ 1 68.0495 -10.92
  69.0327 C4H5O+ 1 69.0335 -11.22
  70.0613 CH10O3+ 1 70.0624 -16.31
  71.0487 C4H7O+ 1 71.0491 -6.8
  72.0442 C3H6NO+ 1 72.0444 -3.32
  80.0492 C5H6N+ 1 80.0495 -2.95
  81.0336 C5H5O+ 1 81.0335 1.18
  82.026 CH6O4+ 1 82.0261 -1.32
  84.0439 C4H6NO+ 1 84.0444 -5.5
  85.0881 C5H11N+ 1 85.0886 -5.7
  86.0942 C2H14O3+ 1 86.0937 4.93
  87.0432 C4H7O2+ 1 87.0441 -9.82
  96.0436 C5H6NO+ 2 96.0444 -8.22
  97.0279 C5H5O2+ 1 97.0284 -5.58
  98.0582 C2H10O4+ 2 98.0574 8.62
  99.0511 CH9NO4+ 1 99.0526 -15.48
  100.0373 CH8O5+ 2 100.0366 7.15
  103.0419 C7H5N+ 1 103.0417 2.2
  109.0279 C6H5O2+ 1 109.0284 -4.98
  110.0602 C6H8NO+ 1 110.06 1.83
  124.0346 C3H8O5+ 1 124.0366 -16.07
  126.053 C3H10O5+ 2 126.0523 5.94
  132.075 C6H12O3+ 1 132.0781 -23.67
  138.0531 C4H10O5+ 2 138.0523 5.73
  144.0631 C3H12O6+ 2 144.0628 1.85
  168.0653 C8H10NO3+ 2 168.0655 -1.23
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.0393 600.8 38
  43.0181 1306.8 83
  44.0486 85.2 5
  55.0543 111.1 7
  56.0493 850.9 54
  60.0441 382.8 24
  68.0487 155.6 9
  69.0327 505.7 32
  70.0613 241.3 15
  71.0487 64.4 4
  72.0442 206.5 13
  80.0492 297 18
  81.0336 885.1 56
  82.026 165 10
  84.0439 15619 999
  85.0881 57 3
  86.0942 16 1
  87.0432 137 8
  96.0436 2304.5 147
  97.0279 1000.9 64
  98.0582 1215.6 77
  99.0511 254.9 16
  100.0373 159.7 10
  103.0419 39.3 2
  109.0279 924.1 59
  110.0602 63 4
  124.0346 75.6 4
  126.053 4415.1 282
  132.075 62 3
  138.0531 5255.2 336
  144.0631 931.5 59
  168.0653 70.1 4
//