ACCESSION: MSBNK-Athens_Univ-AU253202
RECORD_TITLE: Nicosulfuron; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.697 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$SPLASH: splash10-01q9-0950000000-6bf207f9af7434da7240
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.0758 C4H8N6O+ 7 156.0754 2.6
  157.0598 C4H7N5O2+ 7 157.0594 2.35
  182.0554 C7H8N3O3+ 10 182.056 -3.47
  183.0579 C6[13]CH8N3O3+ 1 183.0599 -10.84
  184.0605 C7H8N3O2[18]O+ 1 184.0608 -1.6
  213.0323 C6H7N5O2S+ 10 213.0315 3.88
  214.0351 C5[13]CH7N5O2S+ 1 214.0354 -1.54
  215.0282 C6H7N5O2[34]S+ 1 215.0278 1.55
  230.0588 C14H6N4+ 13 230.0587 0.55
  256.0382 C15H4N4O+ 11 256.038 0.8
  259.0817 C4H15N6O5S+ 12 259.0819 -0.86
  304.141 C14H18N5O3+ 1 304.1404 1.97
  366.0506 C13H12N5O6S+ 1 366.0503 0.93
  367.0534 C12[13]CH12N5O6S+ 1 367.0542 -2.1
  411.1072 C15H19N6O6S+ 1 411.1081 -2.28
  412.1118 C14[13]CH19N6O6S+ 1 412.112 -0.51
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  156.0758 23680 66
  157.0598 2544 7
  182.0554 354740 999
  183.0579 31528 88
  184.0605 2920 8
  213.0323 183524 516
  214.0351 19676 55
  215.0282 7484 21
  230.0588 6208 17
  256.0382 10100 28
  259.0817 8684 24
  304.141 3164 8
  366.0506 12728 35
  367.0534 2208 6
  411.1072 12296 34
  412.1118 2736 7
//