ACCESSION: MSBNK-UFZ-WANA0126237762PH
RECORD_TITLE: Nicosulfuron; 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$NAME: Nicosulfuron
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 9.224 min

MS$FOCUSED_ION: BASE_PEAK 411.1083
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3603290
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$SPLASH: splash10-0a59-5900000000-743b91d26b19e143fbea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -1.03
  68.9972 C3HO2+ 1 68.9971 0.94
  71.0605 C3H7N2+ 1 71.0604 1.17
  78.034 C5H4N+ 1 78.0338 1.71
  81.0448 C4H5N2+ 1 81.0447 1.26
  82.029 C4H4NO+ 1 82.0287 2.72
  83.0242 C3H3N2O+ 1 83.024 2
  93.0087 C4HN2O+ 1 93.0083 3.68
  96.0448 C5H6NO+ 1 96.0444 4.06
  100.0395 C4H6NO2+ 1 100.0393 2.29
  106.029 C6H4NO+ 2 106.0287 2.26
  109.0399 C5H5N2O+ 1 109.0396 2.84
  110.0599 C6H8NO+ 1 110.06 -1.16
  119.0234 C6H3N2O+ 1 119.024 -4.95
  124.051 C5H6N3O+ 1 124.0505 3.69
  137.0349 C6H5N2O2+ 2 137.0346 2.78
  139.0505 C6H7N2O2+ 2 139.0502 2.18
  141.0535 C5H7N3O2+ 1 141.0533 1.29
  156.077 C6H10N3O2+ 2 156.0768 1.85
  157.0611 H15NO6S+ 2 157.0615 -2.14
  182.0564 CH14N2O6S+ 2 182.0567 -1.79
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0447 2056.7 14
  68.9972 2326.4 16
  71.0605 4836.5 35
  78.034 66495.1 481
  81.0448 1208.7 8
  82.029 3509.7 25
  83.0242 98132.4 710
  93.0087 3300.1 23
  96.0448 3458 25
  100.0395 12572.2 91
  106.029 137888.7 999
  109.0399 2014.7 14
  110.0599 1777.2 12
  119.0234 1219.7 8
  124.051 4040.5 29
  137.0349 2010.2 14
  139.0505 60663.5 439
  141.0535 1977.9 14
  156.077 9935.5 71
  157.0611 44047.7 319
  182.0564 46766.1 338
//