ACCESSION: MSBNK-Eawag-EQ421157
RECORD_TITLE: Nicosulfuron-TP AUSN; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-03fu-9000000000-8fc81a35f70629511a19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0034 C3N- 1 50.0036 -3.64
  61.9706 NOS- 1 61.9706 -0.07
  63.9625 O2S- 1 63.9624 0.03
  65.9985 C3NO- 1 65.9985 -0.53
  66.0349 C4H4N- 1 66.0349 -0.09
  76.0191 C5H2N- 1 76.0193 -1.83
  77.9655 NO2S- 1 77.9655 0.11
  78.9734 HNO2S- 1 78.9733 0.19
  79.9811 H2NO2S- 1 79.9812 -1.36
  91.0302 C5H3N2- 1 91.0302 0.64
  93.0458 C5H5N2- 1 93.0458 0.04
  94.0299 C5H4NO- 1 94.0298 0.22
  117.0461 C7H5N2- 2 117.0458 2.07
  119.0248 C6H3N2O- 1 119.0251 -2.14
  147.0444 CH11N2O4S- 2 147.0445 -0.88
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0034 56912.8 78
  61.9706 500748.4 687
  63.9625 727186.8 999
  65.9985 18280.4 25
  66.0349 144828.2 198
  76.0191 16869.5 23
  77.9655 501837.5 689
  78.9734 264714.8 363
  79.9811 54497.2 74
  91.0302 108201.8 148
  93.0458 276330.3 379
  94.0299 516273.4 709
  117.0461 36748.3 50
  119.0248 103234.3 141
  147.0444 29858 41
//