ACCESSION: MSBNK-Eawag-EQ421151
RECORD_TITLE: Nicosulfuron-TP AUSN; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-01t9-0096000000-e0aaa6a88f149eaeb0f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9734 HNO2S- 1 78.9733 0.48
  83.0364 C2H3N4- 1 83.0363 0.39
  164.0831 C8H10N3O- 1 164.0829 0.9
  165.0666 H13N4O4S- 2 165.0663 1.87
  210.0343 C8H8N3O2S- 1 210.0343 0.09
  228.0449 C8H10N3O3S- 1 228.0448 0.34
  271.0506 C9H11N4O4S- 1 271.0506 -0.33
  313.0724 C10H13N6O4S- 1 313.0724 -0.1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  78.9734 40319.7 3
  83.0364 209485.8 18
  164.0831 152054.6 13
  165.0666 200968.4 17
  210.0343 181548.5 15
  228.0449 11362158 999
  271.0506 578245.2 50
  313.0724 9421826 828
//