ACCESSION: MSBNK-Antwerp_Univ-METOX_P103601_FB57
RECORD_TITLE: URIDINEMONOPHOSPHATE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.321 min
AC$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 42549
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$SPLASH: splash10-0002-9100000000-0392f6b5196922919705
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.9917 NO2+ 1 45.9924 -14.92
  67.0502 H7N2O2+ 1 67.0502 -0.78
  69.0337 H8NOP+ 2 69.0338 -1.64
  70.0864 CH12NO2+ 1 70.0863 2.32
  80.9732 H2O3P+ 1 80.9736 -5.55
  97.0287 CH8NO2P+ 2 97.0287 -0.24
  101.0099 C3H3NO3+ 2 101.0107 -7.92
  101.0265 C3H6N2P+ 2 101.0263 1.61
  109.049 C3H9O4+ 1 109.0495 -4.71
  113.0366 C2H10O3P+ 4 113.0362 3.06
  167.0493 C8H10NOP+ 3 167.0495 -0.83
  174.9252 O9P+ 1 174.9274 -12.84
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  45.9917 12.6 6
  67.0502 31 15
  69.0337 695.4 358
  70.0864 12.1 6
  80.9732 34 17
  97.0287 1936.5 999
  101.0099 13.3 6
  101.0265 9.1 4
  109.049 39.2 20
  113.0366 443.4 228
  167.0493 27.3 14
  174.9252 22.2 11
//