ACCESSION: MSBNK-Eawag-EQ421158
RECORD_TITLE: Nicosulfuron-TP AUSN; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-03di-9000000000-ab19e438139c7d2556ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.82
  61.9706 NOS- 1 61.9706 0.3
  63.9625 O2S- 1 63.9624 0.03
  65.9983 C3NO- 1 65.9985 -3.19
  66.0348 C4H4N- 1 66.0349 -1.13
  74.0038 C5N- 1 74.0036 2.07
  77.9655 NO2S- 1 77.9655 0.02
  78.9733 HNO2S- 1 78.9733 -0.77
  91.0301 C5H3N2- 1 91.0302 -1.12
  92.0141 C5H2NO- 1 92.0142 -0.51
  93.0458 C5H5N2- 1 93.0458 -0.12
  94.0299 C5H4NO- 1 94.0298 0.54
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0036 70250.5 70
  61.9706 522500.2 522
  63.9625 999466.6 999
  64.0191 29589.2 29
  65.9983 26860.6 26
  66.0348 67748.8 67
  74.0038 20965.4 20
  77.9655 373123.7 372
  78.9733 136761.1 136
  91.0301 54271.1 54
  92.0141 29962.7 29
  93.0458 33600.8 33
  94.0299 110920.1 110
//