ACCESSION: MSBNK-Antwerp_Univ-METOX_P100404_F638
RECORD_TITLE: Thymine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.15
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 1004

CH$NAME: Thymine
CH$NAME: 5-methyl-1H-pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₆N₂O₂
CH$EXACT_MASS: 126.0429
CH$SMILES: CC1=CNC(=O)NC1=O
CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
CH$LINK: CAS 65-71-4
CH$LINK: CHEBI 17821
CH$LINK: KEGG C00178
CH$LINK: PUBCHEM CID:1135
CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1103
CH$LINK: COMPTOX DTXSID4052342

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$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$FOCUSED_ION: BASE_PEAK 922.0098
MS$FOCUSED_ION: PRECURSOR_M/Z 127.0502
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 54812
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$SPLASH: splash10-01t9-1900000000-001bc504a060a3495896
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0543 C3H7+ 1 43.0542 0.82
  56.0498 C3H6N+ 1 56.0495 5.71
  57.0335 C3H5O+ 1 57.0335 0.64
  84.0437 C4H6NO+ 1 84.0444 -8.18
  109.0383 C5H5N2O+ 1 109.0396 -12.13
  110.0216 C5H4NO2+ 1 110.0237 -18.93
  112.0392 C5H6NO2+ 1 112.0393 -0.78
  127.0483 C5H7N2O2+ 1 127.0502 -15.01
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  43.0543 103.5 44
  56.0498 408 176
  57.0335 35.1 15
  84.0437 363.5 156
  109.0383 452.6 195
  110.0216 1642.2 709
  112.0392 7.6 3
  127.0483 2313.6 999
//