ACCESSION: MSBNK-Eawag-EQ421108
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 POSITIVE
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 1.371 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$SPLASH: splash10-0gdi-9000000000-ab6d7c9482470c9d5de1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.023 C4H3+ 1 51.0229 0.53
  52.0182 C3H2N+ 1 52.0182 -0.44
  55.0178 C3H3O+ 1 55.0178 -0.7
  60.0557 CH6N3+ 1 60.0556 1.69
  64.0182 C4H2N+ 1 64.0182 0.29
  65.0022 C4HO+ 1 65.0022 0.58
  65.0386 C5H5+ 1 65.0386 0.22
  69.0083 C2HN2O+ 1 69.0083 -0.01
  78.0338 C5H4N+ 1 78.0338 -0.23
  81.0448 C4H5N2+ 1 81.0447 0.41
  82.0285 C4H4NO+ 1 82.0287 -2.96
  86.0348 C2H4N3O+ 1 86.0349 -1.21
  96.0443 C5H6NO+ 1 96.0444 -1.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0151 2780561.5 201
  51.023 9269796 671
  52.0182 213256.3 15
  55.0178 81375.7 5
  60.0557 276914.5 20
  64.0182 608453.6 44
  65.0022 205028.8 14
  65.0386 230911.6 16
  69.0083 13783606 999
  78.0338 9496941 688
  81.0448 121131.1 8
  82.0285 161059 11
  86.0348 499726.2 36
  96.0443 659809.4 47
//