ACCESSION: MSBNK-Athens_Univ-AU172202
RECORD_TITLE: 6-methyl-2-thiouracil; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1164

CH$NAME: 6-methyl-2-thiouracil
CH$NAME: methylthiouracil
CH$NAME: 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₆N₂OS
CH$EXACT_MASS: 142.0200838
CH$SMILES: Cc1cc(=O)[nH]c(=S)[nH]1
CH$IUPAC: InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
CH$LINK: CAS 56-04-2
CH$LINK: CHEBI 82346
CH$LINK: KEGG C19265
CH$LINK: PUBCHEM CID:667493
CH$LINK: INCHIKEY HWGBHCRJGXAGEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 580871
CH$LINK: COMPTOX DTXSID2020890

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.792 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 121.077
MS$FOCUSED_ION: PRECURSOR_M/Z 143.0274
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-004l-0900000000-0650770fffdba64eb741
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0019 C5H4NOS+ 1 126.0008 8.61
  143.0276 C5H7N2OS+ 1 143.0274 1.37
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  126.0019 488 999
  143.0276 476 974
//