ACCESSION: MSBNK-Keio_Univ-KO004094
RECORD_TITLE: Thymidine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T014

CH$NAME: Thymidine
CH$NAME: Deoxythymidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₄N₂O₅
CH$EXACT_MASS: 242.09027
CH$SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1N(C=2)C(=O)NC(=O)C(C)2
CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
CH$LINK: CAS 50-89-5
CH$LINK: CHEBI 17748
CH$LINK: KEGG C00214
CH$LINK: NIKKAJI J4.548I
CH$LINK: PUBCHEM SID:3514
CH$LINK: INCHIKEY IQFYYKKMVGJFEH-XLPZGREQSA-N
CH$LINK: COMPTOX DTXSID5023661

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 243
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-3900000000-e0521f9b56ef22bf8b3f
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.100 34653.5 3
  43.100 123762.5 12
  44.700 69307.0 7
  46.100 173267.5 17
  57.300 99010.0 10
  62.500 24752.5 2
  68.900 658416.5 66
  70.900 564357.0 57
  71.900 292079.5 29
  73.000 881189.0 88
  78.800 14851.5 1
  81.100 430693.5 43
  84.000 188119.0 19
  84.500 29703.0 3
  86.000 9901.0 1
  89.300 24752.5 2
  90.200 569307.5 57
  99.000 1252476.5 126
  105.300 74257.5 7
  106.200 24752.5 2
  109.000 212871.5 21
  110.000 1000001.0 100
  117.300 970298.0 97
  127.200 9955455.5 999
  137.200 34653.5 3
  161.000 24752.5 2
  204.300 19802.0 2
//