ACCESSION: MSBNK-Antwerp_Univ-METOX_P103202_FB57
RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-987
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.318 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 27367
MS$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$SPLASH: splash10-0006-5900000000-dd207475eda609ddf344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
43.0164 HN3+ 1 43.0165 -3.04
58.0533 C2H6N2+ 2 58.0525 13.61
60.0433 C2H6NO+ 1 60.0444 -17.64
65.003 H4NOP+ 2 65.0025 8.05
69.0414 H7NO3+ 1 69.042 -9.48
72.0409 H8O4+ 1 72.0417 -10.98
72.0917 C5H12+ 1 72.0934 -23.37
80.0455 H6N3O2+ 2 80.0455 0.65
81.0298 H5N2O3+ 1 81.0295 3.97
83.0466 C3H5N3+ 2 83.0478 -13.98
84.0438 C4H6NO+ 3 84.0444 -7.18
96.0439 C5H6NO+ 3 96.0444 -5.18
97.0238 H5N2O4+ 1 97.0244 -6.16
97.0867 C3H13O3+ 4 97.0859 7.77
97.1454 C4H19NO+ 3 97.1461 -7.12
98.057 C2H10O4+ 2 98.0574 -3.69
103.0554 H13N2P2+ 3 103.0548 5.22
104.1772 C4H24O2+ 3 104.1771 0.97
108.0327 CH7N3OP+ 3 108.0321 5.55
108.081 C3H13N2P+ 4 108.0811 -1.08
109.0234 CH5N2O4+ 1 109.0244 -9.34
110.1229 CH22NP2+ 2 110.1222 6.62
112.1674 C2H24O4+ 4 112.1669 4.44
126.0481 C2H12N2P2+ 4 126.047 8.75
127.0297 C4H6N3P+ 5 127.0294 2.19
138.047 C3H12N2P2+ 5 138.047 -0.05
139.0045 C9HNO+ 7 139.0053 -5.78
139.0805 C5H17P2+ 3 139.08 3.81
144.0611 CH10N3O5+ 3 144.0615 -2.48
168.0558 C10H6N3+ 9 168.0556 1.24
168.1355 C7H20O4+ 8 168.1356 -0.69
175.1795 C9H23N2O+ 6 175.1805 -5.69
186.0758 C8H12NO4+ 11 186.0761 -1.56
197.1752 C5H28NO4P+ 8 197.175 0.73
202.081 C2H19O8P+ 11 202.0812 -0.79
214.9126 C2HO8P2+ 1 214.9141 -6.93
222.9599 H4N2O10P+ 10 222.9598 0.56
230.1315 C3H22N2O9+ 16 230.132 -2.24
306.882 C3HO13P2+ 1 306.8887 -21.76
334.8662 HO17P2+ 1 334.8683 -6.56
340.0396 C16H12N3O2P2+ 26 340.0399 -0.98
350.1003 C9H24N2O8P2+ 28 350.1002 0.12
353.8658 C3O16P2+ 1 353.8656 0.67
363.0986 C3H26NO16P+ 25 363.0984 0.56
403.0091 C13H13N2O9P2+ 27 403.0091 0.15
451.0349 C15H15O16+ 16 451.0355 -1.18
454.9847 C11H10N3O15P+ 14 454.9844 0.69
464.1263 C17H24N2O13+ 10 464.1273 -2.18
503.9825 C12H14N2O16P2+ 9 503.9813 2.41
520.9861 C15H13N3O14P2+ 8 520.9867 -1.17
521.0463 C15H23O16P2+ 8 521.0456 1.32
531.0278 C14H19N3O15P2+ 6 531.0286 -1.5
550.9449 C16H11NO17P2+ 2 550.9497 -8.69
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
43.0164 63.5 62
58.0533 7.1 7
60.0433 266.4 261
65.003 16.5 16
69.0414 8.1 7
72.0409 74.3 73
72.0917 8.2 8
80.0455 74 72
81.0298 56.6 55
83.0466 136.1 133
84.0438 159.7 156
96.0439 154.4 151
97.0238 62 60
97.0867 13.2 13
97.1454 5.1 5
98.057 57.1 56
103.0554 5 4
104.1772 10.1 9
108.0327 60.4 59
108.081 10.1 9
109.0234 94 92
110.1229 20.4 20
112.1674 10 9
126.0481 120.2 118
127.0297 34 33
138.047 125.6 123
139.0045 37.5 36
139.0805 22.2 21
144.0611 1016.1 999
168.0558 176.8 173
168.1355 13 12
175.1795 2 1
186.0758 197.3 194
197.1752 8 7
202.081 55.3 54
214.9126 21.2 20
222.9599 22.2 21
230.1315 12.2 12
306.882 16.1 15
334.8662 19 18
340.0396 39.5 38
350.1003 17.2 16
353.8658 6 5
363.0986 11 10
403.0091 13 12
451.0349 10 9
454.9847 3 2
464.1263 13 12
503.9825 10.8 10
520.9861 18.1 17
521.0463 6.1 6
531.0278 14 13
550.9449 11.6 11
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