ACCESSION: MSBNK-NAIST-KNA00281
RECORD_TITLE: Uridine; LC-ESI-ITFT; MS2; m/z:113.03; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Uridine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₂N₂O₆
CH$EXACT_MASS: 244.06954
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2
CH$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: KNAPSACK C00019674
CH$LINK: NIKKAJI J4.593D
CH$LINK: PUBCHEM 3593
CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N
CH$LINK: COMPTOX DTXSID40891555

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.209723 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 92.326157
MS$FOCUSED_ION: PRECURSOR_M/Z 113.03

PK$SPLASH: splash10-00kf-9000000000-c11e7bfdec0b5c7bf450
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.087440 1.608135 33
  58.008759 11.838892 246
  67.063812 5.015132 104
  69.029907 8.576133 178
  69.920227 28.652813 595
  71.898598 2.675374 56
  73.140579 2.457441 51
  84.982666 15.655537 325
  92.326157 48.133320 999
  94.890366 21.112694 438
  95.963684 21.051958 437
  98.066528 1.590113 33
  101.249146 6.421333 133
  104.058563 7.200685 149
//