ACCESSION: MSBNK-Antwerp_Univ-METOX_P103201_F638
RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.19
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-937
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.320 min
AC$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 39693
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$SPLASH: splash10-0udi-0490000000-12d5b9aa52cf02b5c8f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.209 H28O2+ 1 60.2084 9.73
  69.0336 C4H5O+ 3 69.0335 1.22
  69.0789 CH11NO2+ 1 69.0784 6.65
  90.9832 CH2NO2P+ 1 90.9818 15.86
  91.0458 H13OP2+ 1 91.0436 23.48
  96.0425 C2H8O4+ 4 96.0417 7.93
  97.0282 C5H5O2+ 3 97.0284 -2.3
  116.1977 C2H28O4+ 2 116.1982 -4.19
  126.0576 H16O3P2+ 5 126.0569 5.12
  138.0554 C3H11N2O2P+ 5 138.0553 1.29
  144.0576 C2H14N2OP2+ 5 144.0576 0.32
  159.9588 C3H2N2O2P2+ 4 159.9586 1.2
  167.9633 C5H2N2OP2+ 4 167.9637 -2.28
  168.0633 CH15NO6P+ 7 168.0632 0.97
  174.1096 C5H18O6+ 7 174.1098 -0.91
  186.0768 H18N3O4P2+ 11 186.0767 0.3
  187.9554 N2O10+ 7 187.9547 3.69
  188.9939 C4H4N3O4P+ 10 188.9934 2.45
  194.0206 C9H6O5+ 10 194.021 -1.79
  194.0755 H19O9P+ 9 194.0761 -3.45
  204.0883 C2H22O6P2+ 12 204.0886 -1.62
  205.2085 C11H27NO2+ 1 205.2036 23.86
  205.9345 HNO10P+ 3 205.9333 6.27
  205.9853 CH8N2O6P2+ 13 205.9852 0.19
  207.0826 C3H15N2O8+ 13 207.0823 1.39
  223.2129 C14H27N2+ 1 223.2169 -18.03
  245.2193 C17H27N+ 1 245.2138 22.54
  276.1262 C5H24O12+ 19 276.1262 -0.12
  282.107 C7H23O9P+ 22 282.1074 -1.62
  292.9658 C3H6N2O12P+ 21 292.9653 1.68
  362.1031 C4H27O16P+ 26 362.1031 0.03
  362.1525 C15H28N2O4P2+ 11 362.1519 1.57
  367.9126 C8O17+ 14 367.913 -1
  371.0806 C10H17N3O12+ 26 371.0807 -0.1
  383.0068 C13H11N3O7P2+ 26 383.0067 0.35
  392.1649 C12H28N2O12+ 5 392.1637 3.18
  405.0016 C9H11NO17+ 24 405.0021 -1.35
  420.9631 C11H5N2O16+ 20 420.9634 -0.61
  443.9125 C10H6O16P2+ 13 443.9126 -0.23
  445.0747 C10H25NO14P2+ 22 445.0745 0.46
  462.902 C15HN2O12P2+ 11 462.8999 4.59
  493.1447 C14H27N3O16+ 1 493.1386 12.48
  506.0974 C16H28O14P2+ 8 506.0949 4.89
  539.9735 C16H14O17P2+ 3 539.9701 6.39
  608.0935 C17H28N3O17P2+ 1 608.0888 7.69
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  60.209 17 5
  69.0336 49.7 16
  69.0789 3 1
  90.9832 42.2 14
  91.0458 3 1
  96.0425 31.6 10
  97.0282 186.1 62
  116.1977 13.2 4
  126.0576 123.4 41
  138.0554 733.3 246
  144.0576 90.6 30
  159.9588 12 4
  167.9633 16.2 5
  168.0633 185.3 62
  174.1096 6 2
  186.0768 177.3 59
  187.9554 42.3 14
  188.9939 33.5 11
  194.0206 21.4 7
  194.0755 4.4 1
  204.0883 2976.6 999
  205.2085 12.3 4
  205.9345 20.2 6
  205.9853 3.4 1
  207.0826 18.1 6
  223.2129 15.4 5
  245.2193 8.2 2
  276.1262 10.1 3
  282.107 8 2
  292.9658 41.2 13
  362.1031 17.1 5
  362.1525 4.4 1
  367.9126 3.2 1
  371.0806 49 16
  383.0068 16.3 5
  392.1649 14.8 4
  405.0016 23.2 7
  420.9631 3 1
  443.9125 13.1 4
  445.0747 4 1
  462.902 14 4
  493.1447 4 1
  506.0974 5 1
  539.9735 5 1
  608.0935 125 41
//