ACCESSION: MSBNK-Eawag-EQ421258
RECORD_TITLE: Nicosulfuron-TP UCSN; 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 4212

CH$NAME: Nicosulfuron-TP UCSN
CH$NAME: 2-[(Carbamoylcarbamoyl)sulfamoyl]-N,N-dimethylnicotinamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃N₅O₅S
CH$EXACT_MASS: 315.0637
CH$SMILES: CN(C)C(=O)C1=CC=CN=C1S(=O)(=O)NC(=O)NC(N)=O
CH$IUPAC: InChI=1S/C10H13N5O5S/c1-15(2)8(16)6-4-3-5-12-7(6)21(19,20)14-10(18)13-9(11)17/h3-5H,1-2H3,(H4,11,13,14,17,18)
CH$LINK: INCHIKEY DGJDFJVBNQLVJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71048111

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 1.525 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 314.0565
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0565
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$SPLASH: splash10-03di-9000000000-97a62c5c4a614f2b9934
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0034 C3N- 1 50.0036 -3.8
  61.9706 NOS- 1 61.9706 -0.13
  63.9625 O2S- 1 63.9624 0.15
  66.0348 C4H4N- 1 66.0349 -1.48
  74.0036 C5N- 1 74.0036 -0.4
  77.9656 NO2S- 1 77.9655 1.19
  78.9734 HNO2S- 1 78.9733 0.39
  91.0302 C5H3N2- 1 91.0302 -0.2
  93.0455 C5H5N2- 1 93.0458 -3.08
  94.0297 C5H4NO- 1 94.0298 -1.08
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.0034 87413.1 96
  61.9706 470577.9 521
  63.9625 900805.4 999
  66.0348 61455.8 68
  74.0036 48396.2 53
  77.9656 371372.1 411
  78.9734 132375.4 146
  91.0302 76595 84
  93.0455 43116.7 47
  94.0297 162023.6 179
//