ACCESSION: MSBNK-Antwerp_Univ-METOX_P102801_F638
RECORD_TITLE: URIDINE5DIPHOSPHATE; 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 1028
CH$NAME: URIDINE5DIPHOSPHATE
CH$NAME: Uridine-5`-diphosphate
CH$NAME: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C9H14N2O12P2
CH$EXACT_MASS: 404.0022
CH$SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O
CH$IUPAC: InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS
58-98-0
CH$LINK: CHEBI
17659
CH$LINK: KEGG
C00015
CH$LINK: PUBCHEM
CID:6031
CH$LINK: INCHIKEY
XCCTYIAWTASOJW-XVFCMESISA-N
CH$LINK: CHEMSPIDER
5809
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-930
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.322 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 405.0095
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 54028
MS$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$SPLASH: splash10-0002-9000000000-5de75455db0eeb99bc5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
41.0389 C3H5+ 1 41.0386 7.06
97.0274 C5H5O2+ 2 97.0284 -9.96
98.0319 H6N2O4+ 1 98.0322 -2.66
98.1079 C7H14+ 1 98.109 -11.44
113.0319 CH7NO5+ 2 113.0319 0.11
136.1154 C9H14N+ 1 136.1121 24.22
155.0448 C6H7N2O3+ 4 155.0451 -2.01
160.1001 C7H14NO3+ 1 160.0968 20.71
166.0525 C9H11OP+ 5 166.0542 -10.07
176.9896 C8H5NP2+ 6 176.9892 2.42
178.9399 C2HN2O4P2+ 2 178.9406 -4.09
189.98 C2H8O6P2+ 7 189.9791 4.83
227.0676 C9H11N2O5+ 3 227.0662 6
232.9491 C2H5NO8P2+ 6 232.9485 2.61
233.0069 H13NO9P2+ 7 233.006 3.84
242.9281 C2N2O10P+ 5 242.9285 -1.81
254.0232 C2H10N2O12+ 7 254.0228 1.61
274.9654 C8H3O11+ 8 274.967 -5.79
275.9332 C6H2N2O7P2+ 5 275.9332 -0.07
282.9008 HN2O12P2+ 2 282.8999 2.96
292.9733 C7H7N2O7P2+ 7 292.9723 3.3
293.0559 C9H14N2O7P+ 3 293.0533 8.88
307.0256 C9H13N2O6P2+ 4 307.0243 4.16
308.9079 C6HNO10P2+ 3 308.907 2.71
362.9885 C8H13O12P2+ 1 362.9877 2.18
404.9997 C9H15N2O12P2+ 1 405.0095 -24.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
41.0389 98 18
97.0274 5395.8 999
98.0319 80.2 14
98.1079 14 2
113.0319 187.3 34
136.1154 30.9 5
155.0448 64.2 11
160.1001 12 2
166.0525 48.5 8
176.9896 235.4 43
178.9399 10 1
189.98 22.1 4
227.0676 283.9 52
232.9491 31 5
233.0069 6.5 1
242.9281 7.2 1
254.0232 27 5
274.9654 50.3 9
275.9332 6 1
282.9008 14 2
292.9733 71.3 13
293.0559 6.2 1
307.0256 94.6 17
308.9079 6.2 1
362.9885 32 5
404.9997 115.5 21
//
