ACCESSION: MSBNK-BGC_Munich-RP032001
RECORD_TITLE: 5-Methyluridine; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-056r-1970000000-ba6f9aa1164c365abfa2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  73.027 98 40
  85.0276 158 65
  87.0448 74 30
  97.0263 44 18
  127.0498 2398 999
  128.0547 90 37
  129.0513 40 16
  133.0494 230 95
  174.0779 56 23
  193.0614 44 18
  197.9953 38 15
  223.0675 104 43
  224.0791 42 17
  243.0713 42 17
  256.9917 40 16
  259.0922 2246 935
  261.0976 84 34
//