ACCESSION: MSBNK-UFZ-WANA0126213166PH
RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0a59-2900000000-e17380a4331ac0d113e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -2.64
  68.9971 C3HO2+ 1 68.9971 -0.17
  71.0604 C3H7N2+ 1 71.0604 -0.12
  78.0339 C5H4N+ 1 78.0338 0.34
  82.0289 C4H4NO+ 1 82.0287 1.52
  83.024 C3H3N2O+ 1 83.024 0.62
  93.0085 C4HN2O+ 1 93.0083 2.04
  96.0445 C5H6NO+ 1 96.0444 1.04
  100.0394 C4H6NO2+ 1 100.0393 1.22
  106.0288 C6H4NO+ 1 106.0287 0.89
  109.0398 C5H5N2O+ 1 109.0396 1.37
  110.06 C6H8NO+ 1 110.06 -0.68
  119.0241 C6H3N2O+ 2 119.024 0.94
  124.0506 C5H6N3O+ 1 124.0505 0.68
  137.0345 C6H5N2O2+ 1 137.0346 -0.12
  139.0503 C6H7N2O2+ 2 139.0502 0.97
  141.0534 C5H7N3O2+ 1 141.0533 0.64
  156.0769 C6H10N3O2+ 2 156.0768 0.97
  157.0609 C6H9N2O3+ 2 157.0608 1.09
  182.0562 C7H8N3O3+ 2 182.056 0.91
  213.0332 C8H9N2O3S+ 1 213.0328 1.8
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0446 1970.8 4
  68.9971 1545.8 3
  71.0604 5196.2 12
  78.0339 76681.5 185
  82.0289 4521.8 10
  83.024 179516.4 435
  93.0085 1639.4 3
  96.0445 4381.4 10
  100.0394 26559.6 64
  106.0288 411911.2 999
  109.0398 1527.7 3
  110.06 5438.4 13
  119.0241 1209.8 2
  124.0506 6002.2 14
  137.0345 2083.3 5
  139.0503 115432.3 279
  141.0534 3697.7 8
  156.0769 44095.5 106
  157.0609 127187.4 308
  182.0562 258973.8 628
  213.0332 4424.7 10
//