ACCESSION: MSBNK-Eawag-EQ421154
RECORD_TITLE: Nicosulfuron-TP AUSN; 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 4211

CH$NAME: Nicosulfuron-TP AUSN
CH$NAME: 2-(diaminomethylidenecarbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄N₆O₄S
CH$EXACT_MASS: 314.0797
CH$SMILES: CN(C)C(=O)C1=CC=CN=C1S(=O)(=O)NC(=O)NC(N)=N
CH$IUPAC: InChI=1S/C10H14N6O4S/c1-16(2)8(17)6-4-3-5-13-7(6)21(19,20)15-10(18)14-9(11)12/h3-5H,1-2H3,(H5,11,12,14,15,18)
CH$LINK: PUBCHEM CID:132990948
CH$LINK: INCHIKEY JIZXOFJDALMBAQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28295028

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 1.351 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 313.0724
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0724
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$SPLASH: splash10-0006-6900000000-8187d74e6ccda4ce8975
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -1.66
  58.0298 C2H4NO- 1 58.0298 -0.05
  58.041 CH4N3- 1 58.0411 -1.94
  61.9706 NOS- 1 61.9706 0.17
  63.9625 O2S- 1 63.9624 0.51
  70.0296 C3H4NO- 1 70.0298 -3.79
  76.0192 C5H2N- 1 76.0193 -1.02
  77.9656 NO2S- 1 77.9655 1.09
  78.9734 HNO2S- 1 78.9733 0.77
  79.9811 H2NO2S- 1 79.9812 -0.59
  93.0458 C5H5N2- 1 93.0458 -0.21
  94.0298 C5H4NO- 1 94.0298 0.05
  103.0301 C6H3N2- 1 103.0302 -0.35
  107.0617 C6H7N2- 2 107.0615 2.3
  117.0457 C7H5N2- 1 117.0458 -1.13
  119.0251 C6H3N2O- 1 119.0251 -0.28
  119.0614 C7H7N2- 1 119.0615 -0.74
  121.0407 C6H5N2O- 1 121.0407 -0.09
  122.0239 C4H2N4O- 1 122.0234 4.25
  131.0489 C7H5N3- 1 131.0489 0.27
  132.033 C7H4N2O- 2 132.0329 0.93
  133.0404 C7H5N2O- 1 133.0407 -2.59
  134.0721 C7H8N3- 1 134.0724 -2.12
  136.0878 C7H10N3- 1 136.088 -1.66
  141.9968 C5H4NO2S- 1 141.9968 0.12
  144.0562 H10N5O2S- 2 144.0561 1.25
  146.0726 C8H8N3- 1 146.0724 1.45
  147.0436 C7H5N3O- 1 147.0438 -1.16
  147.056 H11N4O3S- 2 147.0557 1.9
  149.0593 C7H7N3O- 1 149.0595 -0.76
  150.0432 C7H6N2O2- 1 150.0435 -2.1
  162.0673 C8H8N3O- 2 162.0673 -0.04
  164.083 C8H10N3O- 1 164.0829 0.53
  165.0669 C8H9N2O2- 2 165.067 -0.5
  181.0076 C7H5N2O2S- 1 181.0077 -0.84
  182.9868 C6H3N2O3S- 1 182.987 -1.14
  210.0344 C8H8N3O2S- 1 210.0343 0.46
  228.0449 C8H10N3O3S- 1 228.0448 0.34
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0301 14552.1 7
  58.0298 283362.5 140
  58.041 67524.9 33
  61.9706 259160.8 128
  63.9625 180616.9 89
  70.0296 46202.7 22
  76.0192 37640.7 18
  77.9656 183800.6 90
  78.9734 111829.6 55
  79.9811 190616.1 94
  93.0458 1385298.4 685
  94.0298 2019959.4 999
  103.0301 322965.2 159
  107.0617 22070.7 10
  117.0457 92063.6 45
  119.0251 582543 288
  119.0614 38351.4 18
  121.0407 357240.8 176
  122.0239 20321.6 10
  131.0489 191940.4 94
  132.033 126220.6 62
  133.0404 35250.2 17
  134.0721 40856.1 20
  136.0878 73256 36
  141.9968 53387.9 26
  144.0562 62250.6 30
  146.0726 112551.7 55
  147.0436 414436.4 204
  147.056 116922.1 57
  149.0593 807740.3 399
  150.0432 104569.3 51
  162.0673 685295.7 338
  164.083 478758.8 236
  165.0669 410509 203
  181.0076 399132.7 197
  182.9868 1277652.2 631
  210.0344 240667.5 119
  228.0449 71768 35
//