ACCESSION: MSBNK-Eawag-EQ421254
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 NEGATIVE
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 1.525 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 314.0565
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0565
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$SPLASH: splash10-00l6-4900000000-2d73bb923ff063e464ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.03 C2H3N2- 1 55.0302 -3.88
  58.0298 C2H4NO- 1 58.0298 0.15
  59.0248 CH3N2O- 1 59.0251 -4.14
  61.9706 NOS- 1 61.9706 0.17
  63.9624 O2S- 1 63.9624 -0.32
  70.0298 C3H4NO- 1 70.0298 -0.63
  77.9656 NO2S- 1 77.9655 0.6
  78.9735 HNO2S- 1 78.9733 1.35
  79.981 H2NO2S- 1 79.9812 -1.64
  81.0218 C4H3NO- 1 81.022 -2.06
  93.0458 C5H5N2- 1 93.0458 0.2
  94.0299 C5H4NO- 1 94.0298 0.22
  103.0302 C6H3N2- 1 103.0302 -0.05
  108.0454 C6H6NO- 1 108.0455 -0.98
  117.0455 C7H5N2- 1 117.0458 -2.69
  119.0251 C6H3N2O- 1 119.0251 -0.28
  119.0614 C7H7N2- 1 119.0615 -0.8
  121.0408 C6H5N2O- 1 121.0407 0.29
  122.025 C6H4NO2- 2 122.0248 2.43
  131.0489 C7H5N3- 1 131.0489 0.27
  136.0877 C7H10N3- 1 136.088 -2.11
  138.0558 C7H8NO2- 1 138.0561 -1.69
  141.9964 C5H4NO2S- 1 141.9968 -2.88
  144.0569 C8H6N3- 2 144.0567 0.97
  146.0724 C8H8N3- 2 146.0724 -0.01
  147.0437 C7H5N3O- 1 147.0438 -0.54
  147.0564 C8H7N2O- 2 147.0564 0.17
  149.0595 C7H7N3O- 1 149.0595 0.06
  150.0434 C7H6N2O2- 1 150.0435 -0.77
  162.0673 C8H8N3O- 2 162.0673 -0.04
  163.0512 C8H7N2O2- 2 163.0513 -0.51
  164.083 C8H10N3O- 1 164.0829 0.43
  165.0669 C8H9N2O2- 1 165.067 -0.04
  167.9993 C6H4N2O2S- 2 167.9999 -3.46
  181.0077 C7H5N2O2S- 1 181.0077 -0.25
  182.9869 C6H3N2O3S- 1 182.987 -0.64
  195.0116 C9H7O3S- 2 195.0121 -2.8
  210.034 C8H8N3O2S- 1 210.0343 -1.29
  228.0442 C8H10N3O3S- 1 228.0448 -2.81
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.03 50029.9 25
  58.0298 297036.3 149
  59.0248 79191.8 39
  61.9706 365235.6 183
  63.9624 264897.8 133
  70.0298 35860.4 18
  77.9656 150988.8 75
  78.9735 129719 65
  79.981 144358.8 72
  81.0218 31303.6 15
  93.0458 1218779.4 612
  94.0299 1986683 999
  103.0302 421337.2 211
  108.0454 36754.1 18
  117.0455 99894.4 50
  119.0251 678454.3 341
  119.0614 92121.8 46
  121.0408 362963.9 182
  122.025 67893.3 34
  131.0489 261633.6 131
  136.0877 68973 34
  138.0558 102866.9 51
  141.9964 81247 40
  144.0569 51622.2 25
  146.0724 132783.2 66
  147.0437 285149.2 143
  147.0564 179629.4 90
  149.0595 831217.1 417
  150.0434 437987.8 220
  162.0673 759664.5 381
  163.0512 38540.8 19
  164.083 696143.9 350
  165.0669 1478845.4 743
  167.9993 73911.7 37
  181.0077 551318.6 277
  182.9869 1249626.9 628
  195.0116 48694 24
  210.034 427323.4 214
  228.0442 134329.2 67
//