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MassBank Record: KO004093

Thymidine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004093
RECORD_TITLE: Thymidine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-004i-1900000000-9d8e0993092f578cc8f6
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  46.000 163366.5 10
  68.900 163366.5 10
  71.000 128713.0 8
  71.800 123762.5 8
  73.100 356436.0 22
  78.800 24752.5 2
  81.100 504951.0 31
  90.200 1297031.0 80
  98.900 1539605.5 95
  100.800 24752.5 2
  105.800 29703.0 2
  109.700 54455.5 3
  110.100 99010.0 6
  117.100 4143568.5 255
  118.600 24752.5 2
  127.100 16237640.0 999
  133.300 39604.0 2
  136.300 39604.0 2
  139.800 9901.0 1
  141.800 14851.5 1
  148.000 29703.0 2
  151.300 34653.5 2
  152.200 34653.5 2
  153.800 89109.0 5
  160.900 34653.5 2
  171.200 34653.5 2
  179.100 59406.0 4
  179.600 19802.0 1
  180.200 24752.5 2
  190.400 19802.0 1
  196.900 24752.5 2
  198.300 44554.5 3
  207.600 29703.0 2
  226.300 143564.5 9
  243.200 74257.5 5
  263.100 14851.5 1
//

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