ACCESSION: MSBNK-Athens_Univ-AU261702
RECORD_TITLE: Prosulfuron; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2617

CH$NAME: Prosulfuron
CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₆F₃N₅O₄S
CH$EXACT_MASS: 419.0875097
CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=N1
CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
CH$LINK: CAS 94125-34-5
CH$LINK: CHEBI 8523
CH$LINK: KEGG C10950
CH$LINK: PUBCHEM CID:91751
CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82849
CH$LINK: COMPTOX DTXSID9034868

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 8.760 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$FOCUSED_ION: BASE_PEAK 420.0948
MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948
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$SPLASH: splash10-00kf-0900100000-8a9acabf064234d3544e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0764 C5H14FOS+ 13 141.0744 14.39
  142.079 C4[13]CH14FOS+ 1 142.0783 4.75
  166.0715 C6H9F3N2+ 17 166.0712 1.47
  167.0554 C6H9F2O3+ 19 167.0514 23.96
  168.0579 C5[13]CH9F2O3+ 1 168.0553 15.29
  169.0584 C6H9F2O2[18]O+ 1 169.0562 12.73
  173.0053 C13HO+ 21 173.0022 18.13
  174.0077 C12[13]CHO+ 1 174.0061 9.27
  217.0134 C12H2F3N+ 25 217.0134 0.06
  237.0195 C15HN4+ 29 237.0196 -0.28
  377.0898 C14H16F3N4O3S+ 2 377.089 2.16
  420.095 C15H17F3N5O4S+ 1 420.0948 0.43
  421.0979 C14[13]CH17F3N5O4S+ 1 421.0987 -1.94
  422.0945 C15H17F3N5O4[34]S+ 1 422.0911 8.05
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  141.0764 119496 999
  142.079 7148 59
  166.0715 3208 26
  167.0554 100420 839
  168.0579 7952 66
  169.0584 768 6
  173.0053 3824 31
  174.0077 708 5
  217.0134 2204 18
  237.0195 2484 20
  377.0898 3404 28
  420.095 29696 248
  421.0979 7692 64
  422.0945 2060 17
//