ACCESSION: MSBNK-Eawag-EQ421209
RECORD_TITLE: Nicosulfuron-TP UCSN; 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 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.505 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 316.071
MS$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: splash10-0udi-9000000000-34029a9cc132003d953e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.61
51.023 C4H3+ 1 51.0229 0.68
52.0181 C3H2N+ 1 52.0182 -0.52
52.0308 C4H4+ 1 52.0308 0.61
53.0022 C3HO+ 1 53.0022 0.2
55.018 C3H3O+ 1 55.0178 3.18
64.0182 C4H2N+ 1 64.0182 0.29
65.0021 C4HO+ 1 65.0022 -0.83
65.0386 C5H5+ 1 65.0386 -0.37
66.01 C4H2O+ 1 66.01 -0.25
69.9923 C2NO2+ 1 69.9924 -0.65
76.018 C5H2N+ 1 76.0182 -2.36
78.0338 C5H4N+ 1 78.0338 -0.33
79.0414 C5H5N+ 1 79.0417 -2.95
82.0286 C4H4NO+ 1 82.0287 -1.1
96.0441 C5H6NO+ 1 96.0444 -3.45
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
50.0151 4917983.5 473
51.023 10366860 999
52.0181 277244.7 26
52.0308 48793 4
53.0022 181471.4 17
55.018 36705.1 3
64.0182 478809.2 46
65.0021 341990.8 32
65.0386 142950.9 13
66.01 81138.1 7
69.9923 246311.6 23
76.018 42720.4 4
78.0338 2549150.5 245
79.0414 83016.5 7
82.0286 45492.1 4
96.0441 201011.2 19
//
