ACCESSION: MSBNK-Eawag-EQ421201
RECORD_TITLE: Nicosulfuron-TP UCSN; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-03di-0090000000-3bcfa0fbeb64bf442ca4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0345 C5H4N+ NA 78.0338 9.15
  106.0284 C6H4NO+ 1 106.0287 -3.5
  149.0707 C8H9N2O+ 2 149.0709 -1.4
  192.0764 C9H10N3O2+ 2 192.0768 -1.6
  213.0328 C8H9N2O3S+ 1 213.0328 -0.28
  230.0594 C8H12N3O3S+ 1 230.0594 -0.05
  256.0385 C9H10N3O4S+ 1 256.0387 -0.44
  273.0652 C9H13N4O4S+ 1 273.0652 -0.07
  299.0443 C10H11N4O5S+ 1 299.0445 -0.55
  316.0709 C10H14N5O5S+ 1 316.071 -0.48
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.0345 135226.5 3
  106.0217 66765.9 1
  106.0284 1367057.8 34
  149.0707 46687.9 1
  192.0764 83765.5 2
  213.0328 39243292 999
  230.0594 381992.5 9
  256.0385 3975633.5 101
  273.0652 77450.7 1
  299.0443 5248295 133
  301.9885 48092.4 1
  316.0709 2648633 67
//