ACCESSION: MSBNK-BAFG-CSL23111013318
RECORD_TITLE: Thymidine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-11pm-9200000000-e3b9e614bd86085755e2
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  39.0232 0.5 81
  41.0384 3.1 507
  43.0186 0.9 147
  43.0549 1.2 196
  45.034 3.1 507
  53.0385 1.4 229
  54.034 6.1 999
  56.0486 2.5 409
  57.0341 0.5 81
  69.0332 3.9 638
  71.0484 0.7 114
  73.0288 3 491
  81.0346 0.7 114
  81.045 1 163
  82.0287 2 327
  84.0445 2 327
  99.0436 0.4 65
  109.0391 2 327
  110.0233 5.3 867
  127.0506 1.2 196
//