ACCESSION: MSBNK-Antwerp_Univ-METOX_P101906_FB57
RECORD_TITLE: N-ACETYLMANNOSAMINE; 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 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

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-956
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 244.0793
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 173666
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$SPLASH: splash10-053v-9000000000-790dcb072d87f99c759f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0175 C2H2N+ 1 40.0182 -17.32
  41.0391 C3H5+ 1 41.0386 12.47
  43.0187 C2H3O+ 1 43.0178 20.45
  43.0535 C3H7+ 1 43.0542 -17.82
  53.039 C4H5+ 1 53.0386 7.77
  55.0174 C3H3O+ 1 55.0178 -8.56
  56.0499 C3H6N+ 1 56.0495 8.36
  58.0627 H10O3+ 1 58.0624 3.81
  60.0455 C2H6NO+ 1 60.0444 17.89
  68.0484 C4H6N+ 2 68.0495 -15.34
  69.0344 C4H5O+ 1 69.0335 12.89
  70.0666 C4H8N+ 1 70.0651 20.93
  73.0271 C3H5O2+ 1 73.0284 -17.36
  80.049 C5H6N+ 1 80.0495 -5.78
  82.0645 C5H8N+ 2 82.0651 -8.16
  83.0349 CH7O4+ 2 83.0339 11.88
  84.0438 C4H6NO+ 1 84.0444 -6.67
  85.085 C2H13O3+ 1 85.0859 -10.97
  86.0608 C4H8NO+ 1 86.06 9.17
  96.0439 C5H6NO+ 2 96.0444 -5.04
  97.0271 C5H5O2+ 1 97.0284 -13.08
  98.0609 C5H8NO+ 1 98.06 8.96
  99.0889 C2H13NO3+ 1 99.089 -1
  100.0365 CH8O5+ 1 100.0366 -1.22
  109.0926 H15NO5+ 1 109.0945 -16.88
  110.0461 C2H8NO4+ 1 110.0448 11.95
  110.1103 C8H14+ 1 110.109 11.69
  115.0461 CH9NO5+ 1 115.0475 -12.28
  138.0532 C4H10O5+ 2 138.0523 7
  147.0085 C8H3O3+ 1 147.0077 5.72
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  40.0175 72 14
  41.0391 1577.3 315
  43.0187 1724.3 344
  43.0535 498 99
  53.039 1356.7 271
  55.0174 903.1 180
  56.0499 2733.1 546
  58.0627 61.9 12
  60.0455 557.6 111
  68.0484 738.5 147
  69.0344 1148.8 229
  70.0666 366 73
  73.0271 130.1 26
  80.049 329 65
  82.0645 320.2 64
  83.0349 430.8 86
  84.0438 4997.5 999
  85.085 12.1 2
  86.0608 46.2 9
  96.0439 3312.5 662
  97.0271 827 165
  98.0609 277.2 55
  99.0889 7 1
  100.0365 87.5 17
  109.0926 15.3 3
  110.0461 36.2 7
  110.1103 9.6 1
  115.0461 73.3 14
  138.0532 504.3 100
  147.0085 17.4 3
//