MassBank Record: AU122406

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Propylthiouracil; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.4 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU122406
RECORD_TITLE: Propylthiouracil; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1224

CH$NAME: Propylthiouracil CH$NAME: CID 4950 CH$NAME: 6-propyl-2-sulfanyl-1H-pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H10N2OS CH$EXACT_MASS: 170.05138394 CH$SMILES: CCCC1=CC(=O)NC(=S)N1 CH$IUPAC: InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) CH$LINK: CAS 51-52-5 CH$LINK: CHEBI 8502 CH$LINK: KEGG D00562 CH$LINK: INCHIKEY KNAHARQHSZJURB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 571424 CH$LINK: COMPTOX DTXSID5021209 CH$LINK: PUBCHEM CID:657298
AC$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 Ramp 17.0-25.4 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$CHROMATOGRAPHY: RETENTION_TIME 4.506 min AC$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 102.1286 MS$FOCUSED_ION: PRECURSOR_M/Z 171.0587 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0fk9-0900000000-4904d1802c8a4c1256c3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.9892 CH2NS+ 1 59.9902 -17.67 67.0531 C5H7+ 1 67.0542 -17.1 112.0754 C6H10NO+ 1 112.0757 -2.32 126.0381 C6H8NS+ 1 126.0372 7.43 129.0362 C6H9OS+ 1 129.0369 -5.46 153.0454 C7H9N2S+ 1 153.0481 -17.34 154.0313 C7H8NOS+ 1 154.0321 -5.12 155.0328 C6[13]CH8NOS+ 1 155.036 -20.75 156.0274 C7H8NO[34]S+ 1 156.0285 -6.9 171.0576 C7H11N2OS+ 1 171.0587 -6.45 172.0607 C6[13]CH11N2OS+ 1 172.0626 -10.92 173.0541 C7H11N2O[34]S+ 1 173.055 -5.34 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 59.9892 356 14 67.0531 300 12 112.0754 2524 105 126.0381 376 15 129.0362 396 16 153.0454 320 13 154.0313 13656 569 155.0328 656 27 156.0274 352 14 171.0576 23960 999 172.0607 1688 70 173.0541 548 22 //