ACCESSION: MSBNK-BGC_Munich-RP031403
RECORD_TITLE: Uridine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 314

CH$NAME: Uridine
CH$NAME: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₂N₂O₆
CH$EXACT_MASS: 244.0695
CH$SMILES: c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
CH$IUPAC: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS 58-96-8
CH$LINK: CHEBI 16704
CH$LINK: KEGG C00299
CH$LINK: PUBCHEM CID:6029
CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N
CH$LINK: CHEMSPIDER 5807
CH$LINK: COMPTOX DTXSID40891555

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.698 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 245.0766
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00di-9100000000-9acacc96f753fa06d995
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0162 292 31
  57.032 454 49
  59.048 44 4
  61.028 126 13
  68.0121 116 12
  69.0326 664 72
  70.0279 9138 999
  71.0116 622 67
  73.0271 474 51
  85.0274 206 22
  96.0083 1774 193
  97.0033 64 6
  97.0286 112 12
  113.0345 2686 293
  115.0365 54 5
//