ACCESSION: MSBNK-Antwerp_Univ-METOX_P102104_FB57
RECORD_TITLE: THYMIDINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1021

CH$NAME: THYMIDINE
CH$NAME: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₄N₂O₅
CH$EXACT_MASS: 242.0903
CH$SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
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$LINK: PUBCHEM CID:5789
CH$LINK: INCHIKEY IQFYYKKMVGJFEH-XLPZGREQSA-N
CH$LINK: CHEMSPIDER 5585
CH$LINK: COMPTOX DTXSID5023661

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.250 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 127.0499
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0975
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 81800
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0imi-9600000000-eb900190476b1c9ecef9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0389 C3H5+ 1 41.0386 8.86
  43.0175 C2H3O+ 1 43.0178 -7.69
  43.0546 C3H7+ 1 43.0542 8.46
  45.034 C2H5O+ 1 45.0335 11
  54.0337 C3H4N+ 1 54.0338 -2.42
  56.0496 C3H6N+ 1 56.0495 1.43
  57.0324 C3H5O+ 1 57.0335 -19.78
  58.064 C3H8N+ 1 58.0651 -18.74
  67.053 C5H7+ 1 67.0542 -18.3
  67.9876 C3O2+ 1 67.9893 -24.37
  69.0338 C4H5O+ 1 69.0335 3.93
  73.0284 C3H5O2+ 1 73.0284 -0.31
  78.0441 CH6N2O2+ 1 78.0424 22.56
  80.0586 CH8N2O2+ 1 80.058 6.86
  81.056 C5H7N+ 2 81.0573 -15.76
  82.027 CH6O4+ 2 82.0261 11.4
  93.0681 C7H9+ 2 93.0699 -19.26
  102.0924 C5H12NO+ 1 102.0913 10.44
  109.0387 C5H5N2O+ 2 109.0396 -8.84
  110.022 C2H6O5+ 2 110.021 9.66
  127.0482 C2H9NO5+ 2 127.0475 5.12
  130.0703 C2H12NO5+ 1 130.071 -5.46
  152.0603 C7H8N2O2+ 1 152.058 15.06
  178.084 C7H14O5+ 2 178.0836 2.2
  197.033 C8H7NO5+ 1 197.0319 5.77
  197.0953 C9H13N2O3+ 1 197.0921 16.47
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41.0389 342 163
  43.0175 158.6 75
  43.0546 532.5 255
  45.034 730.5 349
  54.0337 1290 617
  56.0496 476.2 228
  57.0324 272.1 130
  58.064 204.3 97
  67.053 27.4 13
  67.9876 5 2
  69.0338 541.2 259
  73.0284 63.9 30
  78.0441 30.2 14
  80.0586 88.7 42
  81.056 326.7 156
  82.027 199.1 95
  93.0681 156.9 75
  102.0924 241 115
  109.0387 515.9 247
  110.022 2085.7 999
  127.0482 1185.6 567
  130.0703 11 5
  152.0603 11.3 5
  178.084 71.1 34
  197.033 35.5 16
  197.0953 31 14
//