ACCESSION: MSBNK-Antwerp_Univ-METOX_P103301_FB57
RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGLUCOSAMINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-990
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.353 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 26530
MS$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$SPLASH: splash10-000i-3900000000-d3b9f029728b7fc87ebb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0507 H7N2O2+ 1 67.0502 7.54
69.0313 C2H3N3+ 1 69.0321 -12.36
70.062 CH10O3+ 1 70.0624 -6.13
70.134 CH16N3+ 2 70.1339 1.96
84.0076 C3H2NO2+ 1 84.008 -5.3
84.0425 CH8O4+ 2 84.0417 9.48
94.9913 C4H2NP+ 3 94.9919 -6.69
96.0416 C2H8O4+ 2 96.0417 -0.73
97.031 C2H11P2+ 2 97.0331 -20.93
98.0591 C5H8NO+ 3 98.06 -9.16
101.0293 CH11OP2+ 1 101.028 13.28
126.0602 C3H14NP2+ 2 126.0596 5.01
127.1945 C2H28N2OP+ 2 127.1934 8.89
133.0934 C2H15NO5+ 2 133.0945 -8.37
138.05 C2H8N3O4+ 5 138.0509 -6.69
140.2059 C3H28N2O3+ 1 140.2094 -24.92
144.0591 C2H14N2OP2+ 5 144.0576 10.21
149.2048 C4H28N3P+ 2 149.2015 21.56
161.9924 CH7O7P+ 6 161.9924 0.27
168.075 H15N3O5P+ 8 168.0744 3.5
175.1479 C13H19+ 8 175.1481 -1.24
180.2102 C10H28O2+ 2 180.2084 9.94
182.0324 C7H6N2O4+ 12 182.0322 0.82
186.0657 CH18NO5P2+ 10 186.0655 0.96
188.0552 C7H10NO5+ 10 188.0553 -0.9
190.1529 CH25N3O5P+ 9 190.1526 1.4
204.078 C12H12O3+ 14 204.0781 -0.29
216.209 C13H28O2+ 3 216.2084 2.78
217.9941 C2H7N2O8P+ 14 217.9935 3.13
239.1347 C2H26NO9P+ 14 239.134 3.09
247.1659 C7H26N3O4P+ 12 247.1655 1.48
264.067 C4H14N3O10+ 21 264.0674 -1.33
302.8797 HO15P2+ 2 302.8785 3.99
330.0753 C5H18N2O14+ 27 330.0753 0
336.1879 C14H28N2O7+ 3 336.1891 -3.71
362.0449 C15H14N3O4P2+ 27 362.0454 -1.51
362.1337 C12H27O10P+ 19 362.1336 0.12
384.0236 C15H13O10P+ 27 384.0241 -1.2
415.9493 C13H4O16+ 20 415.9494 -0.27
417.1177 C17H24NO9P+ 20 417.1183 -1.54
427.8856 C12NO13P2+ 5 427.8839 3.88
430.0777 C12H22N3O10P2+ 22 430.0775 0.51
493.9876 C17H9N3O13P+ 11 493.9868 1.63
496.9545 C17H9NO13P2+ 10 496.9544 0.37
503.9691 C11H12N3O16P2+ 9 503.9687 0.7
504.0517 C11H24NO17P2+ 12 504.0514 0.62
547.0741 C16H25N2O15P2+ 6 547.0725 2.99
604.0606 C17H24N3O17P2+ 1 604.0575 5
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
67.0507 44.8 51
69.0313 71.1 82
70.062 237.3 274
70.134 32.1 37
84.0076 15.2 17
84.0425 8 9
94.9913 5 5
96.0416 199.4 231
97.031 36.9 42
98.0591 51.4 59
101.0293 8.4 9
126.0602 82.2 95
127.1945 8.6 9
133.0934 63.9 74
138.05 862.2 999
140.2059 12.6 14
144.0591 363.1 420
149.2048 46.3 53
161.9924 14.1 16
168.075 48.1 55
175.1479 57.6 66
180.2102 5 5
182.0324 11.7 13
186.0657 230.7 267
188.0552 4 4
190.1529 15.2 17
204.078 99.2 114
216.209 8.1 9
217.9941 23.1 26
239.1347 14.7 16
247.1659 6.1 7
264.067 11.1 12
302.8797 20.3 23
330.0753 7.3 8
336.1879 10 11
362.0449 25.2 29
362.1337 5.4 6
384.0236 19 22
415.9493 6.1 7
417.1177 8.4 9
427.8856 6 6
430.0777 9.1 10
493.9876 44.1 51
496.9545 19.6 22
503.9691 16 18
504.0517 3.4 3
547.0741 7.4 8
604.0606 7.1 8
//
