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MassBank Record: KO001882

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: KO001882
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-5690000000-79b230d52929aa67bbf2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  35.000 39604.0 5
  42.100 3702974.0 446
  59.100 1470298.5 177
  96.700 44554.5 5
  98.500 14851.5 2
  108.100 49505.0 6
  109.100 44554.5 5
  121.900 14851.5 2
  125.100 3579211.5 431
  126.200 59406.0 7
  140.900 59406.0 7
  142.900 69307.0 8
  151.100 1688120.5 203
  152.200 34653.5 4
  168.300 44554.5 5
  177.700 29703.0 4
  181.400 34653.5 4
  193.100 34653.5 4
  196.900 128713.0 15
  198.300 59406.0 7
  224.300 14851.5 2
  225.100 64356.5 8
  241.200 8297038.0 999
//

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