ACCESSION: MSBNK-Athens_Univ-AU253204
RECORD_TITLE: Nicosulfuron; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.718 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$FOCUSED_ION: BASE_PEAK 411.1077
MS$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$SPLASH: splash10-001i-0910000000-cef41f4d429914f1a5a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0491 C6H7N2O2+ 6 139.0502 -7.88
  140.0518 C5[13]CH7N2O2+ 1 140.0541 -16.71
  156.075 C7H12N2S+ 8 156.0716 21.68
  157.0593 C6H9N2O3+ 7 157.0608 -9.2
  157.0774 C6[13]CH12N2S+ 1 157.0755 12.22
  158.0622 C5[13]CH9N2O3+ 1 158.0647 -15.8
  182.0549 C7H8N3O3+ 10 182.056 -6.23
  183.0576 C6[13]CH8N3O3+ 1 183.0599 -12.43
  184.0589 C7H8N3O2[18]O+ 1 184.0608 -10.15
  213.0317 C6H7N5O2S+ 11 213.0315 0.74
  214.034 C5[13]CH7N5O2S+ 1 214.0354 -6.55
  215.0287 C6H7N5O2[34]S+ 1 215.0278 4.03
  259.0817 C4H15N6O5S+ 12 259.0819 -0.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  139.0491 16940 78
  140.0518 1448 6
  156.075 20320 94
  157.0593 25108 116
  157.0774 2272 10
  158.0622 2140 9
  182.0549 215912 999
  183.0576 21412 99
  184.0589 1584 7
  213.0317 27272 126
  214.034 2824 13
  215.0287 1108 5
  259.0817 3396 15
//