ACCESSION: MSBNK-Eawag-EQ421257
RECORD_TITLE: Nicosulfuron-TP UCSN; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-03fu-9000000000-3290a4c8109dbd8d50c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -3.26
58.0298 C2H4NO- 1 58.0298 -1.17
59.025 CH3N2O- 1 59.0251 -1.23
61.9706 NOS- 1 61.9706 0.36
63.9625 O2S- 1 63.9624 0.21
66.0349 C4H4N- 1 66.0349 -0.44
74.0036 C5N- 1 74.0036 -0.5
77.9656 NO2S- 1 77.9655 0.51
78.9733 HNO2S- 1 78.9733 -0.1
91.0303 C5H3N2- 1 91.0302 0.98
93.0458 C5H5N2- 1 93.0458 0.29
94.0298 C5H4NO- 1 94.0298 0.05
117.0461 C7H5N2- 2 117.0458 2.13
119.0251 C6H3N2O- 1 119.0251 0.49
132.0334 CH10NO4S- 2 132.0336 -1.65
147.0441 C7H5N3O- 2 147.0438 1.95
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
50.0035 58760.3 81
58.0298 51400.6 71
59.025 31862.4 44
61.9706 621661.1 863
63.9625 719548.5 999
66.0349 178199.7 247
74.0036 27391.9 38
77.9656 490459.2 680
78.9733 302315.4 419
91.0303 89280.3 123
93.0458 341576.6 474
94.0298 621894.1 863
117.0461 71932.5 99
119.0251 154471.4 214
132.0334 24382.9 33
147.0441 45208 62
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