ACCESSION: MSBNK-Eawag-EQ421153
RECORD_TITLE: Nicosulfuron-TP AUSN; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-03dl-3920000000-0ca78b4110a5ef63de29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0299 C2H4NO- 1 58.0298 0.28
  58.0409 CH4N3- 1 58.0411 -3.71
  61.9706 NOS- 1 61.9706 -0.69
  63.9624 O2S- 1 63.9624 -0.92
  70.0296 C3H4NO- 1 70.0298 -3.46
  77.9655 NO2S- 1 77.9655 -0.28
  78.9732 HNO2S- 1 78.9733 -1.35
  79.9811 H2NO2S- 1 79.9812 -0.59
  83.0362 C2H3N4- 1 83.0363 -1.45
  93.0458 C5H5N2- 1 93.0458 -0.04
  94.0299 C5H4NO- 1 94.0298 0.14
  103.0302 C6H3N2- 1 103.0302 0.17
  117.0458 C7H5N2- 1 117.0458 -0.6
  119.025 C6H3N2O- 1 119.0251 -0.73
  119.0613 C7H7N2- 1 119.0615 -1.51
  121.0407 C6H5N2O- 1 121.0407 -0.47
  129.0455 H9N4O2S- 2 129.0452 2.27
  131.049 C7H5N3- 2 131.0489 0.73
  132.0326 C7H4N2O- 1 132.0329 -2.43
  133.0406 C7H5N2O- 1 133.0407 -0.87
  136.0878 C7H10N3- 1 136.088 -1.66
  141.9968 C5H4NO2S- 1 141.9968 0.02
  144.0565 C8H6N3- 2 144.0567 -1.47
  146.0724 C8H8N3- 2 146.0724 0.2
  147.0438 C7H5N3O- 2 147.0438 -0.02
  147.0564 C8H7N2O- 3 147.0564 0.07
  149.0594 C7H7N3O- 1 149.0595 -0.66
  150.0435 C7H6N2O2- 1 150.0435 0.24
  162.0673 C8H8N3O- 2 162.0673 0.15
  164.083 C8H10N3O- 1 164.0829 0.15
  165.0668 C8H9N2O2- 2 165.067 -0.78
  168.0002 C6H4N2O2S- 1 167.9999 1.54
  181.0076 C7H5N2O2S- 1 181.0077 -0.84
  182.9868 C6H3N2O3S- 1 182.987 -0.81
  183.9947 C6H4N2O3S- 1 183.9948 -0.45
  200.0496 C7H10N3O2S- 1 200.0499 -1.42
  210.0342 C8H8N3O2S- 1 210.0343 -0.2
  228.0449 C8H10N3O3S- 1 228.0448 0.34
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.0299 253470.4 98
  58.0409 45507.5 17
  61.9706 121247.1 47
  63.9624 65103.5 25
  67.5792 109527.9 42
  70.0296 22539.1 8
  77.9655 99306.1 38
  78.9732 52794.5 20
  79.9811 172855.4 67
  83.0362 64971.3 25
  93.0458 796903.2 309
  94.0299 2068699 802
  103.0302 214751.9 83
  117.0458 87710 34
  119.025 662682.2 256
  119.0613 60904.2 23
  121.0407 424377.5 164
  129.0455 40641.1 15
  131.049 121394.5 47
  132.0326 51192.8 19
  133.0406 47678.3 18
  136.0878 240559.9 93
  141.9968 61104.3 23
  144.0565 61807.9 23
  146.0724 248645.2 96
  147.0438 145803.2 56
  147.0564 217357.1 84
  149.0594 1559467.5 604
  150.0435 51946.2 20
  162.0673 1272053.8 493
  164.083 2576264.2 999
  165.0668 788161.6 305
  168.0002 31047.2 12
  181.0076 585582.1 227
  182.9868 1777580.6 689
  183.9947 61482.8 23
  200.0496 52000.3 20
  210.0342 1522892.2 590
  228.0449 1748032 677
//