ACCESSION: MSBNK-Eawag-EQ421109
RECORD_TITLE: Nicosulfuron-TP AUSN; LC-ESI-QFT; MS2; CE: 180%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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 1.371 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 315.087
MS$FOCUSED_ION: PRECURSOR_M/Z 315.087
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$SPLASH: splash10-0uxr-9000000000-fa13c2898512e24460cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1
  51.023 C4H3+ 1 51.0229 0.75
  52.0182 C3H2N+ 1 52.0182 0.29
  53.0022 C3HO+ 1 53.0022 -0.31
  64.0181 C4H2N+ 1 64.0182 -1.14
  65.0021 C4HO+ 1 65.0022 -0.71
  65.0387 C5H5+ 1 65.0386 1.39
  69.0083 C2HN2O+ 1 69.0083 0.1
  78.0338 C5H4N+ 1 78.0338 -0.04
  86.0351 C2H4N3O+ 1 86.0349 2.96
  96.0442 C5H6NO+ 1 96.0444 -1.94
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0152 5448018.5 475
  51.023 11439329 999
  52.0182 349219.9 30
  53.0022 215813.8 18
  64.0181 573559.3 50
  65.0021 396089.2 34
  65.0387 149834.4 13
  69.0083 11349778 991
  78.0338 3372480.8 294
  86.0351 103496.5 9
  96.0442 166285.3 14
//