ACCESSION: MSBNK-UFZ-WANA091225AF82PH
RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-6900000000-17374febcda783bc7fa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.49
  57.0448 C2H5N2+ 1 57.0447 0.77
  58.0288 C2H4NO+ 1 58.0287 0.9
  67.0291 C3H3N2+ 1 67.0291 0.68
  68.0246 C2H2N3+ 1 68.0243 3.69
  69.0085 C2HN2O+ 1 69.0083 2.44
  83.0244 C3H3N2O+ 1 83.024 4.57
  83.0294 C5H4F+ 2 83.0292 2.45
  85.04 C3H5N2O+ 1 85.0396 4.11
  100.051 C3H6N3O+ 1 100.0505 4.54
  109.0453 C7H6F+ 1 109.0448 4.44
  133.0453 CH6F3N3O+ 3 133.0457 -3.1
  141.0777 C5H9N4O+ 2 141.0771 4.06
  167.0572 CH10F3N4S+ 4 167.0573 -0.32
  169.0255 C9H4F3+ 2 169.026 -2.47
  173.0075 C10HF2N+ 5 173.0072 1.8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 30806 284
  57.0448 16230.2 149
  58.0288 22419.1 207
  67.0291 1018.8 9
  68.0246 1898.8 17
  69.0085 10070.1 93
  83.0244 10886.9 100
  83.0294 2335.7 21
  85.04 3280 30
  100.051 6607.6 61
  109.0453 108127.1 999
  133.0453 1928.7 17
  141.0777 15216.4 140
  167.0572 7860.9 72
  169.0255 1667 15
  173.0075 2161.7 19
//