ACCESSION: MSBNK-Eawag-EQ421253
RECORD_TITLE: Nicosulfuron-TP UCSN; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-03xr-1930000000-557d261ef452114be9f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0298 C2H4NO- 1 58.0298 -0.18
59.0249 CH3N2O- 1 59.0251 -3.95
61.9706 NOS- 1 61.9706 -0.5
63.9625 O2S- 1 63.9624 0.03
77.9653 NO2S- 1 77.9655 -3.02
78.9732 HNO2S- 1 78.9733 -2.41
79.981 H2NO2S- 1 79.9812 -2.02
84.0202 C2H2N3O- 1 84.0203 -1.72
93.0459 C5H5N2- 1 93.0458 0.61
94.0299 C5H4NO- 1 94.0298 0.46
103.0303 C6H3N2- 2 103.0302 1.73
117.0456 C7H5N2- 1 117.0458 -1.65
119.0251 C6H3N2O- 1 119.0251 -0.09
121.0406 C6H5N2O- 1 121.0407 -0.72
131.049 C7H5N3- 2 131.0489 0.5
133.0407 C7H5N2O- 1 133.0407 -0.53
136.0879 C7H10N3- 1 136.088 -0.54
141.9966 C5H4NO2S- 1 141.9968 -1.92
144.0565 C8H6N3- 2 144.0567 -1.68
146.0724 C8H8N3- 2 146.0724 0.41
147.044 C7H5N3O- 2 147.0438 1.54
147.0564 C8H7N2O- 2 147.0564 0.27
149.0594 C7H7N3O- 1 149.0595 -0.55
150.0433 C7H6N2O2- 1 150.0435 -0.88
162.0674 C8H8N3O- 2 162.0673 0.43
164.083 C8H10N3O- 1 164.0829 0.15
165.0669 C8H9N2O2- 1 165.067 -0.23
181.0076 C7H5N2O2S- 1 181.0077 -0.5
182.9869 C6H3N2O3S- 1 182.987 -0.48
200.0494 C7H10N3O2S- 1 200.0499 -2.56
210.0343 C8H8N3O2S- 1 210.0343 0.09
228.0449 C8H10N3O3S- 1 228.0448 0.4
271.0503 C9H11N4O4S- 1 271.0506 -1.12
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
58.0298 163524.6 49
59.0249 96613.8 29
61.9706 177821.1 54
63.9625 60579.9 18
77.9653 89308.9 27
78.9732 52026 15
79.981 80498.2 24
84.0202 75666.4 23
93.0459 363670.1 110
94.0299 1366502.5 415
103.0303 155816.1 47
117.0456 92278.9 28
119.0251 432508.3 131
121.0406 307911.5 93
131.049 90305.6 27
133.0407 38985.3 11
136.0879 159314.5 48
141.9966 62241.5 18
144.0565 59547.2 18
146.0724 208391.2 63
147.044 78777.8 23
147.0564 134611 40
149.0594 885662.2 269
150.0433 216937.9 65
162.0674 952034.4 289
164.083 2250726.8 684
165.0669 3285455.5 999
181.0076 592888.9 180
182.9869 1370008.6 416
200.0494 36548.1 11
210.0343 2110409.5 641
228.0449 2127947.2 647
271.0503 86662.2 26
//
