ACCESSION: MSBNK-Eawag-EQ421256
RECORD_TITLE: Nicosulfuron-TP UCSN; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0006-9300000000-aab3105fb5e317160175
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0034 C3N- 1 50.0036 -4.56
58.0297 C2H4NO- 1 58.0298 -1.69
59.0251 CH3N2O- 1 59.0251 0.51
61.9706 NOS- 1 61.9706 0.24
63.9625 O2S- 1 63.9624 0.09
65.9984 C3NO- 1 65.9985 -2.26
66.035 C4H4N- 1 66.0349 0.95
76.0192 C5H2N- 1 76.0193 -1.02
77.9655 NO2S- 1 77.9655 -0.18
78.9733 HNO2S- 1 78.9733 -0.1
79.9811 H2NO2S- 1 79.9812 -0.88
91.0302 C5H3N2- 1 91.0302 0.05
93.0219 C5H3NO- 1 93.022 -0.72
93.0459 C5H5N2- 1 93.0458 0.37
94.0299 C5H4NO- 1 94.0298 0.38
103.0302 C6H3N2- 1 103.0302 0.62
109.017 C5H3NO2- 1 109.0169 0.31
117.0458 C7H5N2- 1 117.0458 -0.47
119.0252 C6H3N2O- 1 119.0251 0.68
121.0407 C6H5N2O- 1 121.0407 -0.15
122.0248 C6H4NO2- 1 122.0248 0.06
131.0489 C7H5N3- 1 131.0489 0.27
132.033 C7H4N2O- 2 132.0329 0.35
147.0438 C7H5N3O- 2 147.0438 0.19
149.0595 C7H7N3O- 1 149.0595 0.06
150.0436 C7H6N2O2- 2 150.0435 1.06
162.0671 C8H8N3O- 2 162.0673 -1.35
165.0667 C8H9N2O2- 1 165.067 -1.61
181.0076 C7H5N2O2S- 1 181.0077 -0.42
182.987 C6H3N2O3S- 1 182.987 0.19
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0034 42402.5 29
58.0297 141155.1 99
59.0251 50728.6 35
61.9706 588643.6 413
63.9625 569367.4 399
65.9984 45464.3 31
66.035 146007.9 102
76.0192 36422 25
77.9655 438623.8 307
78.9733 390464.5 274
79.9811 125417 88
91.0302 87774.1 61
93.0219 79782 55
93.0459 1112677.6 780
94.0299 1423425.4 999
103.0302 145976.4 102
109.017 50184.3 35
117.0458 177479.5 124
119.0252 448065.5 314
121.0407 63831.8 44
122.0248 40959.8 28
131.0489 132288.7 92
132.033 121133.8 85
147.0438 348486.1 244
149.0595 41364.1 29
150.0436 76484.7 53
162.0671 44543.4 31
165.0667 36146.4 25
181.0076 94617.5 66
182.987 251211.7 176
//
