ACCESSION: MSBNK-UFZ-WANA012625AF82PH
RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0560-9700000000-64b4bf068728f79909f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0605 C3H7N2+ 1 71.0604 1.7
  78.034 C5H4N+ 1 78.0338 1.71
  81.0447 C4H5N2+ 1 81.0447 -0.62
  82.0289 C4H4NO+ 1 82.0287 2.35
  83.0242 C3H3N2O+ 1 83.024 2
  93.0087 C4HN2O+ 1 93.0083 3.44
  96.0446 C5H6NO+ 1 96.0444 2.31
  100.0395 C4H6NO2+ 1 100.0393 2.21
  106.029 C6H4NO+ 2 106.0287 2.11
  109.0401 C5H5N2O+ 1 109.0396 3.82
  124.0505 C5H6N3O+ 1 124.0505 -0.61
  139.0505 C6H7N2O2+ 2 139.0502 2.07
  142.0309 C4H6N4S+ 1 142.0308 1.05
  156.0775 H16N2O5S+ 3 156.0774 0.26
  157.0611 C6H9N2O3+ 2 157.0608 2.16
  182.0565 CH14N2O6S+ 3 182.0567 -1.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0605 3291.5 59
  78.034 54116.4 971
  81.0447 1866.7 33
  82.0289 3471.6 62
  83.0242 55661.7 999
  93.0087 4080 73
  96.0446 2866.5 51
  100.0395 4942.9 88
  106.029 48382.6 868
  109.0401 1469.8 26
  124.0505 2190.3 39
  139.0505 29454.8 528
  142.0309 1212.9 21
  156.0775 1462.6 26
  157.0611 14555.9 261
  182.0565 7592.6 136
//