ACCESSION: MSBNK-UFZ-WANA0912213166PH
RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 419.087509652
CH$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 99740-06-4
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.331 min

MS$FOCUSED_ION: BASE_PEAK 420.0958
MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6181846.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0a4l-3900000000-ac41c52499d1fb656028
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.57
  57.0446 C2H5N2+ 1 57.0447 -2.44
  58.0286 C2H4NO+ 1 58.0287 -2.13
  67.029 C3H3N2+ 1 67.0291 -0.45
  68.0244 C2H2N3+ 1 68.0243 0.44
  69.0083 C2HN2O+ 1 69.0083 -0.21
  73.0761 C3H9N2+ 1 73.076 1.32
  82.0402 C3H4N3+ 1 82.04 2.32
  83.0241 C3H3N2O+ 1 83.024 1.54
  84.0558 C3H6N3+ 1 84.0556 2.55
  85.0397 C3H5N2O+ 1 85.0396 1.24
  100.0507 C3H6N3O+ 1 100.0505 1.72
  109.045 C7H6F+ 2 109.0448 1.58
  141.0773 C5H9N4O+ 1 141.0771 1.57
  153.051 C9H7F2+ 3 153.051 -0.27
  166.0728 H14N4O4S+ 3 166.073 -1.52
  167.0566 CH10F3N4S+ 3 167.0573 -3.88
  169.0267 C9H4F3+ 3 169.026 4.21
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0493 142908.9 346
  57.0446 62055.6 150
  58.0286 52121.6 126
  67.029 1846.8 4
  68.0244 6013.8 14
  69.0083 24489.4 59
  73.0761 2540.9 6
  82.0402 3109 7
  83.0241 56469.8 136
  84.0558 4212.3 10
  85.0397 20242.9 49
  100.0507 40956.9 99
  109.045 412075 999
  141.0773 373205.1 904
  153.051 2370.3 5
  166.0728 3240.7 7
  167.0566 209998.8 509
  169.0267 1239.9 3
//