ACCESSION: MSBNK-BGC_Munich-RP032003
RECORD_TITLE: 5-Methyluridine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.806 min
AC$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$SPLASH: splash10-01u0-8900000000-57f7c7faa35e94a8054a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.0315 40 36
  69.0328 332 304
  69.07 40 36
  71.0115 172 157
  73.0278 238 218
  81.0455 48 44
  82.0286 264 242
  82.0493 42 38
  84.044 656 602
  85.0277 154 141
  87.0445 38 34
  97.0279 82 75
  109.0367 84 77
  110.0237 940 863
  127.05 1088 999
//