ACCESSION: MSBNK-NAIST-KNA00114
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 5.554538 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 69.981705
MS$FOCUSED_ION: PRECURSOR_M/Z 113.03

PK$SPLASH: splash10-014j-9000000000-205562662b564ebdca28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.982376 8.410287 319
  69.011169 4.809140 183
  69.981705 26.307440 999
  71.044708 3.389486 129
  84.908066 4.426472 168
  92.477722 14.646336 556
  95.134811 3.193820 121
  96.059067 18.582552 706
//