ACCESSION: MSBNK-NAIST-KNA00518
RECORD_TITLE: Uridine; LC-ESI-ITFT; MS2; m/z:306.08; 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 5.505948 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 254.066650
MS$FOCUSED_ION: PRECURSOR_M/Z 306.08

PK$SPLASH: splash10-0uki-0190000000-3aea11527d0520158d77
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  128.019745 145.053329 88
  135.035583 5.129396 3
  143.107147 136.770950 83
  146.170563 5.690377 3
  160.053802 164.805023 101
  169.943939 6.254862 4
  171.074951 7.965753 5
  177.011810 158.997543 97
  179.043976 131.666870 80
  184.789764 5.114951 3
  197.250549 19.224945 12
  210.141785 147.418976 90
  212.898132 41.799995 25
  228.131531 8.516595 5
  231.024109 37.822048 23
  236.215057 8.502444 5
  242.082733 15.281358 9
  254.066650 1637.707886 999
  272.161926 1285.481934 784
  278.193115 5.126542 3
  288.096313 998.538574 609
//