ACCESSION: MSBNK-Eawag-EQ421205
RECORD_TITLE: Nicosulfuron-TP UCSN; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-056r-9600000000-4387d7d51e355979e7cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.98
51.0229 C4H3+ 1 51.0229 -0.59
61.0396 CH5N2O+ 1 61.0396 -1.29
65.0387 C5H5+ 1 65.0386 1.86
69.9923 C2NO2+ 1 69.9924 -1.31
78.0338 C5H4N+ 1 78.0338 -0.53
80.0492 C5H6N+ 1 80.0495 -3.42
81.0446 C4H5N2+ 1 81.0447 -1.28
82.0287 C4H4NO+ 1 82.0287 -0.17
87.0188 C2H3N2O2+ 1 87.0189 -0.93
92.0496 C6H6N+ 1 92.0495 1.57
93.0446 C5H5N2+ 1 93.0447 -1.5
94.0652 C6H8N+ 1 94.0651 0.7
96.0444 C5H6NO+ 1 96.0444 -0.35
106.0287 C6H4NO+ 1 106.0287 -0.19
110.06 C6H8NO+ 1 110.06 -0.29
137.0346 C6H5N2O2+ 2 137.0346 0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
50.015 281772 12
51.0229 803361.3 34
61.0396 88907.6 3
65.0387 205357.7 8
69.9923 57645.5 2
78.0338 23194308 999
80.0492 85838.2 3
81.0446 141294.6 6
82.0287 259625.3 11
87.0188 56772 2
92.0496 174639.9 7
93.0446 46544.7 2
94.0652 41834.8 1
96.0444 2262064.2 97
106.0287 19060064 820
110.06 568866.6 24
137.0346 371869.4 16
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