ACCESSION: MSBNK-Keio_Univ-KO004095
RECORD_TITLE: Thymidine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-01t9-5900000000-50dfea3f53e01a5eb616
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  38.700 14851.5 4
  40.900 89109.0 26
  43.100 188119.0 54
  45.000 262376.5 75
  46.200 108911.0 31
  53.100 54455.5 16
  57.000 64356.5 18
  69.100 564357.0 162
  71.300 321782.5 92
  72.300 198020.0 57
  72.900 806931.5 231
  75.100 44554.5 13
  76.600 24752.5 7
  81.000 267327.0 77
  82.100 153465.5 44
  84.100 559406.5 160
  84.600 19802.0 6
  87.300 14851.5 4
  90.000 69307.0 20
  95.800 59406.0 17
  98.800 242574.5 69
  104.700 29703.0 9
  105.800 14851.5 4
  109.400 707921.5 203
  110.100 2054457.5 588
  117.000 113861.5 33
  127.100 3490102.5 999
//