ACCESSION: MSBNK-Athens_Univ-AU253201
RECORD_TITLE: Nicosulfuron; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 6.732 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$FOCUSED_ION: BASE_PEAK 411.1081
MS$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$SPLASH: splash10-03di-0210900000-a74b6ae45fb0c18959cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.076 C4H8N6O+ 7 156.0754 3.79
  182.0551 C5H6N6O2+ 10 182.0547 2.34
  183.0579 C4[13]CH6N6O2+ 1 183.0586 -3.92
  213.0324 C8H9N2O3S+ 10 213.0328 -2.15
  214.0357 C7[13]CH9N2O3S+ 1 214.0367 -4.8
  215.0295 C8H9N2O3[34]S+ 1 215.0292 1.24
  230.0584 C6H10N6O2S+ 12 230.058 1.4
  231.0618 C5[13]CH10N6O2S+ 1 231.0619 -0.45
  256.0388 C9H10N3O4S+ 11 256.0387 0.66
  259.0827 C12H11N4O3+ 12 259.0826 0.48
  304.14 C14H18N5O3+ 1 304.1404 -1.46
  366.0504 C13H12N5O6S+ 1 366.0503 0.35
  367.053 C12[13]CH12N5O6S+ 1 367.0542 -3.21
  368.0484 C13H12N5O6[34]S+ 1 368.0466 4.72
  411.109 C15H19N6O6S+ 1 411.1081 2.15
  412.1109 C14[13]CH19N6O6S+ 1 412.112 -2.65
  413.1078 C15H19N6O6[34]S+ 1 413.1045 8.13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  156.076 4360 21
  182.0551 55392 271
  183.0579 4328 21
  213.0324 35272 172
  214.0357 3736 18
  215.0295 2120 10
  230.0584 11228 55
  231.0618 1124 5
  256.0388 1364 6
  259.0827 1140 5
  304.14 3648 17
  366.0504 16652 81
  367.053 3180 15
  368.0484 1084 5
  411.109 203848 999
  412.1109 39740 194
  413.1078 12704 62
//