MassBank Record: AU122402

Home Search Record Index Data Privacy Imprint


Propylthiouracil; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU122402
RECORD_TITLE: Propylthiouracil; 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 1166

CH$NAME: Propylthiouracil CH$NAME: propylthiouracil CH$NAME: 6-propyl-2-sulfanylidene-1H-pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H10N2OS CH$EXACT_MASS: 170.0513839 CH$SMILES: CCCc1cc(nc(n1)S)O CH$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: PUBCHEM CID:657298 CH$LINK: INCHIKEY KNAHARQHSZJURB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 571424 CH$LINK: COMPTOX DTXSID5021209
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.468 min AC$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 432.2852 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 1.99.10
PK$SPLASH: splash10-0fk9-0900000000-f095bd0fa6c365161ec9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 112.0758 C6H10NO+ 1 112.0757 0.93 129.0392 C6H9OS+ 1 129.0369 18.33 154.0334 C7H8NOS+ 1 154.0321 8.21 155.0368 C6[13]CH8NOS+ 1 155.036 5.32 171.0602 C7H11N2OS+ 1 171.0587 9.17 172.0642 C6[13]CH11N2OS+ 1 172.0626 9.32 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.0758 468 47 129.0392 476 48 154.0334 7292 746 155.0368 436 44 171.0602 9752 999 172.0642 816 83 //