ACCESSION: MSBNK-Athens_Univ-AU253206
RECORD_TITLE: Nicosulfuron; LC-ESI-QTOF; MS2; CE: Ramp 23.8-35.7 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2532

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$EXACT_MASS: 410.1008533
CH$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 112750-03-5
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.8-35.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.725 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 411.108
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0930000000-441918773dc64a3f0ba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0236 C3H3N2O+ 2 83.024 -5.25
  106.0293 H10O4S+ 4 106.0294 -1.68
  139.0499 C6H7N2O2+ 5 139.0502 -2.26
  156.0764 C6H10N3O2+ 8 156.0768 -2.32
  157.0604 C6H9N2O3+ 8 157.0608 -2.6
  157.08 C5[13]CH10N3O2+ 1 157.0807 -4.42
  182.0562 C9H10O4+ 10 182.0574 -6.51
  183.0586 C8[13]CH10O4+ 1 183.0613 -14.35
  184.06 C9H10O3[18]O+ 1 184.0622 -11.44
  213.0333 C8H9N2O3S+ 11 213.0328 2.08
  214.0358 C7[13]CH9N2O3S+ 1 214.0367 -4.28
  215.0301 C8H9N2O3[34]S+ 1 215.0292 4.2
  256.0386 C9H10N3O4S+ 11 256.0387 -0.13
  259.0828 C12H11N4O3+ 12 259.0826 0.87
  366.048 C13H12N5O6S+ 1 366.0503 -6.09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  83.0236 1464 6
  106.0293 5492 23
  139.0499 3680 15
  156.0764 27396 118
  157.0604 8312 36
  157.08 2176 9
  182.0562 230236 999
  183.0586 27912 121
  184.06 2856 12
  213.0333 96464 418
  214.0358 11560 50
  215.0301 4012 17
  256.0386 3664 15
  259.0828 6408 27
  366.048 2016 8
//