ACCESSION: MSBNK-Athens_Univ-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
//