ACCESSION: MSBNK-UFZ-WANA012603B085PH
RECORD_TITLE: Nicosulfuron; 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$NAME: Nicosulfuron
CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈N₆O₆S
CH$EXACT_MASS: 410.100853296
CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1
CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
CH$LINK: CAS 111991-09-4
CH$LINK: CHEBI 7554
CH$LINK: KEGG C10949
CH$LINK: PUBCHEM CID:73281
CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66024
CH$LINK: COMPTOX DTXSID6034764

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425
AC$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 9.229 min

MS$FOCUSED_ION: BASE_PEAK 195.0879
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2986908.25
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$SPLASH: splash10-01q9-0950000000-102750f494dd4a46ac83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.029 C6H4NO+ 2 106.0287 2.62
  156.0771 H16N2O5S+ 2 156.0774 -2.12
  182.0564 CH14N2O6S+ 2 182.0567 -1.73
  213.0333 C8H9N2O3S+ 1 213.0328 2.1
  230.0595 C8H12N3O3S+ 2 230.0594 0.51
  256.0393 C9H10N3O4S+ 2 256.0387 2.45
  259.083 C6H17N3O6S+ 4 259.0833 -0.95
  304.1411 C14H18N5O3+ 1 304.1404 2.28
  366.0505 C13H12N5O6S+ 1 366.0503 0.7
  411.1083 C15H19N6O6S+ 1 411.1081 0.46
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  106.029 4995.8 23
  156.0771 14983.5 71
  182.0564 209692.5 999
  213.0333 126936.4 604
  230.0595 2234.3 10
  256.0393 3327.3 15
  259.083 4128 19
  304.1411 2066.5 9
  366.0505 8499.3 40
  411.1083 9380.5 44
//