ACCESSION: MSBNK-Antwerp_Univ-METOX_P103301_EF88
RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGLUCOSAMINE; LC-ESI-QTOF; MS2; CE: 20eV; 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 1033

CH$NAME: URIDINEDIPHOSPHATENACETYLGLUCOSAMINE
CH$NAME: Uridine-diphosphate-N-acetylglucosamine
CH$NAME: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₇H₂₇N₃O₁₇P₂
CH$EXACT_MASS: 607.0816
CH$SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
CH$LINK: CAS 528-04-1
CH$LINK: CHEBI 16264
CH$LINK: KEGG C00043
CH$LINK: PUBCHEM CID:445675
CH$LINK: INCHIKEY LFTYTUAZOPRMMI-CFRASDGPSA-N
CH$LINK: CHEMSPIDER 393240

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.319 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 608.0888
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30175
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$SPLASH: splash10-0udr-1960000000-6d108c148f59b4848cff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0464 CH5N3+ 1 59.0478 -24.21
  96.0449 CH9N2OP+ 2 96.0447 1.63
  97.0646 C6H9O+ 3 97.0648 -1.52
  98.0149 C8H2+ 4 98.0151 -1.97
  98.0576 C2H10O4+ 3 98.0574 2.59
  107.2096 C3H27N2O+ 1 107.2118 -20.74
  126.0511 CH8N3O4+ 2 126.0509 1.04
  136.033 C3H10N2P2+ 4 136.0314 12.1
  136.0974 CH17N2O3P+ 5 136.0971 2.04
  138.0546 C7H8NO2+ 5 138.055 -2.66
  139.9931 H2N3O6+ 5 139.9938 -5.2
  144.0604 CH10N3O5+ 5 144.0615 -7.48
  168.0608 C3H10N3O5+ 7 168.0615 -3.88
  168.1075 C2H18NO7+ 6 168.1078 -1.7
  186.0697 H14N2O9+ 11 186.0694 1.94
  204.084 C5H16O8+ 12 204.084 -0.03
  210.0524 C10H10O5+ 12 210.0523 0.48
  232.2182 C17H28+ 2 232.2186 -1.7
  233.0555 C11H9N2O4+ 17 233.0557 -0.84
  278.9185 C2H3NO11P2+ 5 278.9176 3.18
  282.1551 C7H27N2O7P+ 16 282.155 0.06
  329.1482 C3H27N3O14+ 16 329.1488 -1.65
  342.183 C12H28N3O8+ 4 342.1871 -11.95
  404.9993 C15H8N3O9P+ 26 404.9993 -0.02
  418.8873 C11HO14P2+ 5 418.8836 8.9
  440.9074 C17HNO10P2+ 13 440.907 0.87
  442.0459 C13H16NO16+ 21 442.0464 -1.03
  476.9734 C14H11N2O13P2+ 12 476.9731 0.67
  495.0473 C16H17NO17+ 13 495.0491 -3.62
  504.8866 C17HNO14P2+ 6 504.8867 -0.16
  518.9161 C17H3N3O13P2+ 4 518.9136 4.92
  521.0094 C14H19O17P2+ 8 521.0092 0.43
  535.0571 C17H17N3O17+ 6 535.0552 3.46
  544.0733 C16H24N3O14P2+ 7 544.0728 0.94
  567.0719 C16H27NO17P2+ 2 567.0749 -5.28
  574.9321 C17H9N2O17P2+ 2 574.9371 -8.63
  598.0187 C17H18N3O17P2+ 1 598.0106 13.5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  59.0464 62.4 49
  96.0449 63.3 50
  97.0646 28 22
  98.0149 9 7
  98.0576 135 107
  107.2096 20 15
  126.0511 130.3 103
  136.033 85.3 67
  136.0974 5 4
  138.0546 949.3 756
  139.9931 22.4 17
  144.0604 247.2 196
  168.0608 194.4 154
  168.1075 30.2 24
  186.0697 232.7 185
  204.084 1254.1 999
  210.0524 10 7
  232.2182 37.7 30
  233.0555 26.7 21
  278.9185 11 8
  282.1551 20.6 16
  329.1482 48.4 38
  342.183 8.4 6
  404.9993 26.4 20
  418.8873 9 7
  440.9074 11.5 9
  442.0459 9 7
  476.9734 12.7 10
  495.0473 37.1 29
  504.8866 6 4
  518.9161 13 10
  521.0094 10.2 8
  535.0571 8 6
  544.0733 6 4
  567.0719 5.1 4
  574.9321 48.2 38
  598.0187 24.2 19
//