ACCESSION: MSBNK-UFZ-WANA091203B085PH
RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 11.325 min

MS$FOCUSED_ION: BASE_PEAK 420.0957
MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7059004.5
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$SPLASH: splash10-00kf-0900000000-e27b452168d9d35b39e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.7
  109.045 C7H6F+ 2 109.0448 1.94
  141.0776 C5H9N4O+ 2 141.0771 3.56
  166.0728 H14N4O4S+ 3 166.073 -1.18
  167.0569 C6H7N4O2+ 5 167.0564 3.38
  217.0134 C12H2F3N+ 5 217.0134 0.12
  237.02 C9H7N3O3S+ 4 237.0203 -1.1
  377.0899 C14H16F3N4O3S+ 1 377.089 2.53
  420.0954 C15H17F3N5O4S+ 1 420.0948 1.53
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0494 1503.2 3
  109.045 3827.3 8
  141.0776 430264.3 999
  166.0728 5741.8 13
  167.0569 292622.6 679
  217.0134 2980.6 6
  237.02 5244.8 12
  377.0899 2478.1 5
  420.0954 59635.4 138
//