ACCESSION: MSBNK-Antwerp_Univ-METOX_P103601_EF88
RECORD_TITLE: URIDINEMONOPHOSPHATE; 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 1036

CH$NAME: URIDINEMONOPHOSPHATE
CH$NAME: Uridine-5`-monophosphate
CH$NAME: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₃N₂O₉P
CH$EXACT_MASS: 324.0359
CH$SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O
CH$IUPAC: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS 58-97-9
CH$LINK: CHEBI 16695
CH$LINK: KEGG C00105
CH$LINK: PUBCHEM CID:6030
CH$LINK: INCHIKEY DJJCXFVJDGTHFX-XVFCMESISA-N
CH$LINK: CHEMSPIDER 5808

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-983
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.288 min
AC$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 325.0431
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 82863
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$SPLASH: splash10-0002-9000000000-c47c437b0e1f1fc2483d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0387 C3H5+ 1 41.0386 1.88
  43.0173 C2H3O+ 1 43.0178 -12.74
  43.054 C3H7+ 1 43.0542 -5.79
  69.0346 H8NOP+ 2 69.0338 11.51
  70.0244 H6O4+ 1 70.0261 -23.14
  82.0758 C6H10+ 1 82.0777 -23.11
  91.0562 C3H10NP+ 2 91.0545 18.63
  92.9942 HN2O4+ 1 92.9931 12.3
  97.0287 CH8NO2P+ 2 97.0287 0.16
  112.0396 CH9N2O2P+ 2 112.0396 0.01
  113.034 C4H5N2O2+ 3 113.0346 -4.58
  130.0272 CH9NO4P+ 4 130.0264 6.54
  166.0551 CH12NO8+ 3 166.0557 -3.91
  167.0408 CH11O9+ 4 167.0398 6.16
  190.9424 H2NO9P+ 1 190.9462 -19.62
  209.0545 C2H14N2O7P+ 4 209.0533 5.54
  228.0465 C6H12O9+ 4 228.0476 -4.56
  240.9476 C3H2N2O9P+ 2 240.9492 -6.62
  248.0077 C8H9O7P+ 3 248.008 -1.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.0387 799.8 88
  43.0173 77.2 8
  43.054 10.4 1
  69.0346 101.8 11
  70.0244 108.2 12
  82.0758 16 1
  91.0562 55.5 6
  92.9942 11.6 1
  97.0287 8985.1 999
  112.0396 76.7 8
  113.034 630.8 70
  130.0272 80.6 8
  166.0551 25.1 2
  167.0408 125.1 13
  190.9424 43.2 4
  209.0545 27.3 3
  228.0465 10 1
  240.9476 60.5 6
  248.0077 35.1 3
//