ACCESSION: MSBNK-Eawag-EQ421204
RECORD_TITLE: Nicosulfuron-TP UCSN; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4212

CH$NAME: Nicosulfuron-TP UCSN
CH$NAME: 2-[(Carbamoylcarbamoyl)sulfamoyl]-N,N-dimethylnicotinamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃N₅O₅S
CH$EXACT_MASS: 315.0637
CH$SMILES: CN(C)C(=O)C1=CC=CN=C1S(=O)(=O)NC(=O)NC(N)=O
CH$IUPAC: InChI=1S/C10H13N5O5S/c1-15(2)8(16)6-4-3-5-12-7(6)21(19,20)14-10(18)13-9(11)17/h3-5H,1-2H3,(H4,11,13,14,17,18)
CH$LINK: INCHIKEY DGJDFJVBNQLVJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71048111

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 316.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 316.071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.1

PK$SPLASH: splash10-0a4i-3900000000-3ff5f95436c8d330acf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.07
  51.0228 C4H3+ 1 51.0229 -2.69
  61.0398 CH5N2O+ 1 61.0396 2.08
  65.0386 C5H5+ 1 65.0386 -0.37
  78.0338 C5H4N+ 1 78.0338 -0.53
  87.0188 C2H3N2O2+ 1 87.0189 -1.63
  92.0166 C2H6NOS+ 1 92.0165 1.51
  92.0494 C6H6N+ 1 92.0495 -0.5
  96.0444 C5H6NO+ 1 96.0444 -0.35
  106.0287 C6H4NO+ 1 106.0287 -0.34
  110.06 C6H8NO+ 1 110.06 -0.43
  137.0344 C6H5N2O2+ 1 137.0346 -1.1
  147.0193 CH9NO5S+ 2 147.0196 -2.09
  213.0326 C8H9N2O3S+ 1 213.0328 -0.93
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0151 104609.4 3
  51.0228 256563.3 7
  61.0398 39362.5 1
  65.0386 75347.8 2
  78.0338 10926977 333
  87.0188 55759.5 1
  92.0166 119838.1 3
  92.0494 144826.2 4
  96.0444 986248.8 30
  106.0287 32751046 999
  110.06 747150.4 22
  137.0344 216535.2 6
  147.0193 192287.7 5
  213.0326 422167.1 12
//