ACCESSION: MSBNK-Eawag-EQ421208
RECORD_TITLE: Nicosulfuron-TP UCSN; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0ufr-9000000000-98358c70d79e7c255c6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.54
  51.023 C4H3+ 1 51.0229 0.53
  52.0182 C3H2N+ 1 52.0182 -0.44
  64.0182 C4H2N+ 1 64.0182 -0.3
  65.0022 C4HO+ 1 65.0022 -0.48
  65.0386 C5H5+ 1 65.0386 -0.25
  66.0338 C4H4N+ 1 66.0338 -0.57
  69.9924 C2NO2+ 1 69.9924 1.2
  78.0338 C5H4N+ 1 78.0338 -0.23
  79.0417 C5H5N+ 1 79.0417 0.43
  81.0446 C4H5N2+ 1 81.0447 -1.66
  82.0289 C4H4NO+ 1 82.0287 1.5
  96.0443 C5H6NO+ 1 96.0444 -0.43
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0151 3235910.2 328
  51.023 9829969 999
  52.0182 147340.1 14
  64.0182 562109.2 57
  65.0022 267863 27
  65.0386 283723.7 28
  66.0338 85187.2 8
  69.9924 152847.3 15
  78.0338 8095966 822
  79.0417 36850.7 3
  81.0446 69284.7 7
  82.0289 193441.2 19
  96.0443 736453.3 74
//