ACCESSION: MSBNK-BGC_Munich-RP032002
RECORD_TITLE: 5-Methyluridine; LC-ESI-QTOF; MS2; CE: 20; 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 320

CH$NAME: 5-Methyluridine
CH$NAME: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₄N₂O₆
CH$EXACT_MASS: 258.0852
CH$SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
CH$IUPAC: InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
CH$LINK: CAS 1463-10-1
CH$LINK: CHEBI 45996
CH$LINK: PUBCHEM CID:445408
CH$LINK: INCHIKEY DWRXFEITVBNRMK-JXOAFFINSA-N
CH$LINK: CHEMSPIDER 393058
CH$LINK: COMPTOX DTXSID20163348

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.806 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 259.0919
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0925
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$SPLASH: splash10-004i-4900000000-71ebad0df798bf2ac282
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0165 92 35
  57.0331 124 48
  59.0487 48 18
  65.0103 110 42
  69.0334 218 84
  71.0129 44 17
  73.0282 276 107
  85.0276 258 100
  93.0442 64 24
  97.0275 170 66
  98.0369 42 16
  127.0496 2566 999
  133.0468 52 20
  173.9944 36 14
  224.0752 70 27
//