ACCESSION: MSBNK-Athens_Univ-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
//