ACCESSION: MSBNK-UFZ-WANA0912237762PH
RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0a4i-4900000000-d24d1564498277b28813
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.63
  57.0448 C2H5N2+ 1 57.0447 0.57
  58.0288 C2H4NO+ 1 58.0287 0.96
  68.0244 C2H2N3+ 1 68.0243 1.78
  69.0085 C2HN2O+ 1 69.0083 2.89
  73.0763 C3H9N2+ 1 73.076 3.41
  82.0402 C3H4N3+ 1 82.04 2.69
  83.0243 C3H3N2O+ 1 83.024 4.21
  83.0295 C5H4F+ 1 83.0292 4.57
  84.056 C3H6N3+ 1 84.0556 4.09
  85.04 C3H5N2O+ 1 85.0396 4.65
  100.051 C3H6N3O+ 1 100.0505 4.62
  109.0453 C7H6F+ 1 109.0448 4.51
  133.0455 CH6F3N3O+ 2 133.0457 -1.84
  141.0777 C5H9N4O+ 2 141.0771 4.38
  153.0518 C9H7F2+ 2 153.051 4.72
  167.0571 CH10F3N4S+ 5 167.0573 -1.14
  173.0075 C10HF2N+ 5 173.0072 1.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 75334.6 316
  57.0448 37994.7 159
  58.0288 39287.6 165
  68.0244 4190.6 17
  69.0085 20378.4 85
  73.0763 1267.4 5
  82.0402 1524.2 6
  83.0243 27621.2 116
  83.0295 2150.1 9
  84.056 2047.9 8
  85.04 9226.3 38
  100.051 16961.7 71
  109.0453 237469 999
  133.0455 4201.8 17
  141.0777 87071.5 366
  153.0518 1059.2 4
  167.0571 41366.3 174
  173.0075 14149.1 59
//