ACCESSION: MSBNK-Antwerp_Univ-METOX_P103201_EF88
RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE; 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 1032

CH$NAME: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE
CH$NAME: Uridine diphosphate-N-acetylgalactosamine
CH$NAME: [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₇H₂₇N₃O₁₇P₂
CH$EXACT_MASS: 607.0816
CH$SMILES: CC(O)=NC1C(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(O)=NC2=O)OC(CO)C(O)C1O
CH$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)
CH$LINK: CAS 7547-92-4
CH$LINK: PUBCHEM CID:1167
CH$LINK: INCHIKEY LFTYTUAZOPRMMI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1134

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min
AC$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 29221
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$SPLASH: splash10-0f79-0930000000-d326907ca38be03de651
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0742 CH11O2+ 1 55.0754 -20.36
  71.9775 C2HOP+ 1 71.976 21.25
  86.0427 CH12P2+ 2 86.0409 21.51
  97.0407 C2H10O2P+ 3 97.0413 -6.22
  98.0622 CH11N2OP+ 2 98.0604 19.2
  98.0962 C6H12N+ 3 98.0964 -2.11
  109.0245 CH5N2O4+ 2 109.0244 0.94
  126.0451 C3H11O3P+ 6 126.044 8.19
  127.0291 C8H3N2+ 6 127.0291 0.39
  127.069 C3H15NP2+ 3 127.0674 12.52
  138.0525 H13NO5P+ 5 138.0526 -0.8
  139.0523 H15NO3P2+ 7 139.0522 0.77
  142.9888 C5H4O3P+ 6 142.9893 -3.47
  144.0615 CH10N3O5+ 2 144.0615 0.19
  168.0524 C7H8N2O3+ 7 168.0529 -3.04
  168.092 C2H20NO3P2+ 8 168.0913 3.96
  168.1546 C2H22N3O5+ 6 168.1554 -4.53
  172.0816 C4H14NO6+ 7 172.0816 0.49
  186.0739 CH17NO7P+ 9 186.0737 1.21
  188.1063 C12H14NO+ 11 188.107 -3.56
  190.9829 CH6NO8P+ 11 190.9826 1.61
  204.0833 C9H18OP2+ 13 204.0827 2.97
  231.183 C12H25NO3+ 7 231.1829 0.4
  287.2015 C17H25N3O+ 2 287.1992 7.91
  299.0046 C3H13N2O10P2+ 25 299.004 1.96
  304.0117 C12H7N3O5P+ 25 304.0118 -0.3
  306.1689 C17H24NO4+ 10 306.17 -3.64
  337.8716 C3O15P2+ 1 337.8707 2.58
  343.1788 C16H28N2O4P+ 5 343.1781 2.01
  355.0644 C13H13N3O9+ 26 355.0646 -0.66
  362.2004 C15H28N3O7+ 1 362.1922 22.8
  400.0721 C12H18NO14+ 24 400.0722 -0.33
  400.1535 C10H28N2O14+ 8 400.1535 -0.14
  408.0522 C12H14N3O13+ 24 408.0521 0.13
  433.1196 C10H28NO15P+ 18 433.1191 1.13
  434.032 C13H12N3O14+ 21 434.0314 1.46
  459.8918 C13HO17P+ 9 459.8946 -5.99
  489.8602 C13O17P2+ 2 489.8605 -0.59
  500.0475 C16H22O14P2+ 10 500.0479 -0.86
  504.1312 C15H26N3O16+ 5 504.1308 0.83
  506.9098 C17H2NO16P+ 8 506.9106 -1.52
  531.8787 C14H2N2O17P2+ 3 531.8823 -6.77
  544.9716 C13H13N3O17P2+ 5 544.9715 0.32
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0742 11.8 14
  71.9775 20 24
  86.0427 4.1 5
  97.0407 9.2 11
  98.0622 97.5 120
  98.0962 22 27
  109.0245 12.6 15
  126.0451 45.9 56
  127.0291 30.5 37
  127.069 5.1 6
  138.0525 578.5 713
  139.0523 144.9 178
  142.9888 4 4
  144.0615 238 293
  168.0524 25.3 31
  168.092 6 7
  168.1546 8 9
  172.0816 27.7 34
  186.0739 810.1 999
  188.1063 7 8
  190.9829 14 17
  204.0833 808.9 997
  231.183 9.1 11
  287.2015 4 4
  299.0046 5 6
  304.0117 5 6
  306.1689 23.5 28
  337.8716 51.1 62
  343.1788 44 54
  355.0644 3 3
  362.2004 15.8 19
  400.0721 19 23
  400.1535 7.6 9
  408.0522 4.1 5
  433.1196 22 27
  434.032 4.1 5
  459.8918 12.4 15
  489.8602 4 4
  500.0475 4 4
  504.1312 5 6
  506.9098 13.6 16
  531.8787 90.7 111
  544.9716 12 14
//