ACCESSION: MSBNK-NAIST-KNA00517
RECORD_TITLE: Uridine; LC-ESI-ITFT; MS2; m/z:243.06; NEG
DATE: 2016.01.19 (Created 2009.11.18, 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 NEGATIVE
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 5.501540 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 200.067093
MS$FOCUSED_ION: PRECURSOR_M/Z 243.06

PK$SPLASH: splash10-0udi-0590000000-4d1d6aba25697dd11da8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  81.943970 28.808571 7
  95.147537 3.989738 1
  109.919647 555.673401 133
  110.988434 527.856934 127
  116.898178 27.661482 7
  119.968964 3.989036 1
  121.919540 6.815093 2
  124.052307 3.989040 1
  132.059372 25.410797 6
  138.115952 13.013170 3
  140.079788 208.834198 50
  151.996170 435.518005 105
  153.037277 380.933960 91
  164.127396 5.105469 1
  182.103043 78.309685 19
  183.027969 56.904263 14
  200.067093 4162.056641 999
  224.003403 5.124453 1
  225.001541 20.348545 5
//