ACCESSION: MSBNK-BAFG-CSL23111013313
RECORD_TITLE: Thymidine; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Thymidine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₀H₁₄N₂O₅
CH$EXACT_MASS: 242.0903
CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O
CH$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)
CH$LINK: CAS 50-89-5
CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.533 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 243.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03gi-9800000000-96eb789def38a3423306
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  39.0227 1.8 43
  41.0388 4.4 106
  43.0546 4.2 101
  44.0131 0.4 9
  45.0335 7.5 181
  53.0385 2.7 65
  54.034 12.5 303
  56.0497 6.6 160
  57.0332 1.4 33
  69.0333 11.2 271
  71.0487 3.5 84
  73.0281 8.5 206
  81.0336 3.8 92
  81.0443 2.7 65
  82.0287 10.6 257
  84.0443 12 290
  99.0442 3.5 84
  109.0392 11.5 278
  110.0233 41.2 999
  117.0539 1.7 41
  127.0501 40.5 982
//