ACCESSION: MSBNK-NAIST-KNA00283
RECORD_TITLE: Uridine; LC-ESI-ITFT; MS2; m/z:245.08; 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 9.205070 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 112.978073
MS$FOCUSED_ION: PRECURSOR_M/Z 245.08

PK$SPLASH: splash10-03di-0900000000-eaf6ff9ac3971d6f045f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  94.961395 14.300014 1
  96.052345 28.860403 1
  97.038956 118.029312 6
  112.978073 19841.205078 999
  115.063248 56.756184 3
  133.037964 156.315308 8
  171.171829 17.453320 1
  215.103409 19.666044 1
  227.114807 178.237518 9
//