ACCESSION: MSBNK-Eawag-EQ421255
RECORD_TITLE: Nicosulfuron-TP UCSN; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-9800000000-99880865b3dab9f742e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.03 C2H3N2- 1 55.0302 -2.56
  58.0297 C2H4NO- 1 58.0298 -1.69
  59.025 CH3N2O- 1 59.0251 -0.97
  61.9706 NOS- 1 61.9706 0.05
  63.9625 O2S- 1 63.9624 0.39
  66.0349 C4H4N- 1 66.0349 -0.55
  77.9656 NO2S- 1 77.9655 0.51
  78.9734 HNO2S- 1 78.9733 0.48
  79.9812 H2NO2S- 1 79.9812 0.84
  81.022 C4H3NO- 1 81.022 0.3
  91.0302 C5H3N2- 1 91.0302 -0.11
  93.0221 C5H3NO- 1 93.022 0.43
  93.0459 C5H5N2- 1 93.0458 0.45
  94.0299 C5H4NO- 1 94.0298 0.3
  96.0453 C5H6NO- 1 96.0455 -2.44
  103.0302 C6H3N2- 1 103.0302 -0.05
  108.0453 C6H6NO- 1 108.0455 -1.61
  117.0459 C7H5N2- 1 117.0458 0.63
  119.0251 C6H3N2O- 1 119.0251 -0.22
  121.0173 H9O5S- 2 121.0176 -2.85
  121.0408 C6H5N2O- 2 121.0407 0.79
  122.025 C6H4NO2- 2 122.0248 2
  131.0489 C7H5N3- 1 131.0489 0.15
  132.0329 C7H4N2O- 1 132.0329 -0.46
  134.0728 C7H8N3- 1 134.0724 3.46
  138.0558 C7H8NO2- 1 138.0561 -1.91
  144.0563 H10N5O2S- 2 144.0561 1.68
  146.0729 C8H8N3- 1 146.0724 3.54
  147.0439 C7H5N3O- 2 147.0438 0.71
  147.0557 H11N4O3S- 3 147.0557 -0.38
  149.0356 C7H5N2O2- 1 149.0357 -0.41
  149.0594 C7H7N3O- 1 149.0595 -0.14
  150.0434 C7H6N2O2- 1 150.0435 -0.67
  162.0675 C8H8N3O- 1 162.0673 1.47
  164.083 C8H10N3O- 1 164.0829 0.62
  165.0669 C8H9N2O2- 1 165.067 -0.41
  181.0076 C7H5N2O2S- 1 181.0077 -0.5
  182.9868 C6H3N2O3S- 1 182.987 -0.89
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.03 35114.5 16
  58.0297 227244.6 107
  59.025 110094.9 52
  61.9706 649612.3 307
  63.9625 454187.1 214
  66.0349 94042.8 44
  77.9656 344160.1 162
  78.9734 314742.3 148
  79.9812 181475.6 85
  81.022 59982.1 28
  91.0302 33282.9 15
  93.0221 91509.5 43
  93.0459 1561153.2 738
  94.0299 2111829.8 999
  96.0453 25707.6 12
  103.0302 385385.2 182
  108.0453 44317 20
  117.0459 137988.2 65
  119.0251 732311.7 346
  121.0173 54771.4 25
  121.0408 229183.9 108
  122.025 56723.3 26
  131.0489 304049.2 143
  132.0329 189743.2 89
  134.0728 31644.5 14
  138.0558 104538.5 49
  144.0563 44812.9 21
  146.0729 27572.3 13
  147.0439 619600.4 293
  147.0557 66369.9 31
  149.0356 50682.4 23
  149.0594 296014.9 140
  150.0434 419085.4 198
  162.0675 283985.5 134
  164.083 82219.2 38
  165.0669 445450 210
  181.0076 300933.3 142
  182.9868 826987.9 391
//