ACCESSION: MSBNK-Eawag-EQ421252
RECORD_TITLE: Nicosulfuron-TP UCSN; LC-ESI-QFT; MS2; CE: 30%; 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: CHEMSPIDER
71048111
CH$LINK: INCHIKEY
DGJDFJVBNQLVJW-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:139594706
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-004i-0490000000-f6b6e3aaf533b7c56146
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.025 CH3N2O- 1 59.0251 -1.3
61.9706 NOS- 1 61.9706 -0.13
78.9735 HNO2S- 1 78.9733 2.32
84.0203 C2H2N3O- 1 84.0203 -0.27
93.0456 C5H5N2- 1 93.0458 -2.42
94.0298 C5H4NO- 1 94.0298 -0.59
105.9604 CNO3S- 1 105.9604 -0.12
119.0248 C6H3N2O- 1 119.0251 -2.53
146.072 H12N5O2S- 2 146.0717 1.73
149.0592 C7H7N3O- 1 149.0595 -1.88
162.0672 C8H8N3O- 2 162.0673 -0.51
164.083 C8H10N3O- 1 164.0829 0.53
165.0669 C8H9N2O2- 1 165.067 -0.32
181.0074 C7H5N2O2S- 1 181.0077 -1.6
182.9867 C6H3N2O3S- 1 182.987 -1.31
207.0891 C9H11N4O2- 1 207.0887 1.62
210.0342 C8H8N3O2S- 1 210.0343 -0.2
228.0449 C8H10N3O3S- 1 228.0448 0.27
254.0243 C9H8N3O4S- 1 254.0241 0.61
271.0506 C9H11N4O4S- 1 271.0506 -0.1
314.0569 C10H12N5O5S- 1 314.0565 1.33
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
59.025 58467 5
61.9706 251710.4 24
78.9735 47882.8 4
84.0203 169597.1 16
93.0456 23470.4 2
94.0298 398406.5 39
105.9604 125122.5 12
119.0248 111006 10
146.072 68670.9 6
149.0592 164760.1 16
162.0672 180442.6 17
164.083 1653119.8 161
165.0669 4349131 425
181.0074 87038.4 8
182.9867 667197.3 65
207.0891 121432.1 11
210.0342 2946184.8 288
228.0449 10203552 999
254.0243 36681.1 3
271.0506 3076081.2 301
314.0569 181907.2 17
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