ACCESSION: MSBNK-Athens_Univ-AU261706
RECORD_TITLE: Prosulfuron; LC-ESI-QTOF; MS2; CE: Ramp 24.0-36.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.0-36.0 eV
AC$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 8.775 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$FOCUSED_ION: BASE_PEAK 420.0943
MS$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-0900000000-2ae028644525498bcb63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 2 56.0495 -0.65
57.0443 C2H5N2+ 1 57.0447 -7.99
109.0456 C4H7F2O+ 7 109.0459 -3.17
141.0764 C5H14FOS+ 13 141.0744 14.16
142.0787 C4[13]CH14FOS+ 1 142.0783 3.04
166.0712 C6H9F3N2+ 18 166.0712 -0.14
167.0554 C8H9NO3+ 20 167.0577 -13.83
168.0583 C7[13]CH9NO3+ 1 168.0616 -19.88
169.0606 C8H9NO2[18]O+ 1 169.0625 -10.99
173.0057 C8H3N3S+ 20 173.0042 8.51
174.0077 C7[13]CH3N3S+ 1 174.0081 -2.28
175.0011 C8H3N3[34]S+ 1 175.0006 3.23
215.0166 C15H2FN+ 29 215.0166 0.24
217.0122 C9H3N3O4+ 25 217.0118 1.9
237.0186 C14H5O4+ 29 237.0182 1.67
377.0895 C14H16F3N4O3S+ 2 377.089 1.27
420.0951 C15H17F3N5O4S+ 1 420.0948 0.66
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
56.0494 1744 17
57.0443 556 5
109.0456 1932 19
141.0764 100772 999
142.0787 6544 64
166.0712 3464 34
167.0554 77188 765
168.0583 6096 60
169.0606 512 5
173.0057 9912 98
174.0077 1000 9
175.0011 672 6
215.0166 596 5
217.0122 2136 21
237.0186 1312 13
377.0895 1460 14
420.0951 2792 27
//
