ACCESSION: MSBNK-Eawag-EQ421156
RECORD_TITLE: Nicosulfuron-TP AUSN; 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 4211
CH$NAME: Nicosulfuron-TP AUSN
CH$NAME: 2-(diaminomethylidenecarbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H14N6O4S
CH$EXACT_MASS: 314.0797
CH$SMILES: CN(C)C(=O)C1=CC=CN=C1S(=O)(=O)NC(=O)NC(N)=N
CH$IUPAC: InChI=1S/C10H14N6O4S/c1-16(2)8(17)6-4-3-5-13-7(6)21(19,20)15-10(18)14-9(11)12/h3-5H,1-2H3,(H5,11,12,14,15,18)
CH$LINK: PUBCHEM
CID:132990948
CH$LINK: INCHIKEY
JIZXOFJDALMBAQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28295028
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 1.351 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.0724
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0724
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$SPLASH: splash10-0006-9200000000-cf081b3cf089ef1d4900
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.5
58.0298 C2H4NO- 1 58.0298 -0.51
61.9706 NOS- 1 61.9706 -0.07
63.9625 O2S- 1 63.9624 0.15
65.9985 C3NO- 1 65.9985 -0.88
66.0349 C4H4N- 1 66.0349 -0.32
77.9655 NO2S- 1 77.9655 0.02
78.9734 HNO2S- 1 78.9733 0.48
79.9812 H2NO2S- 1 79.9812 0.55
91.0303 C5H3N2- 1 91.0302 1.48
93.0458 C5H5N2- 1 93.0458 0.04
94.0299 C5H4NO- 1 94.0298 0.22
103.0299 C6H3N2- 1 103.0302 -2.49
117.0459 C7H5N2- 1 117.0458 0.24
119.0251 C6H3N2O- 1 119.0251 -0.09
121.0407 C6H5N2O- 1 121.0407 -0.03
131.049 C7H5N3- 2 131.0489 0.85
132.0331 C7H4N2O- 2 132.0329 1.62
144.0566 C8H6N3- 2 144.0567 -0.73
147.0439 C7H5N3O- 2 147.0438 0.4
162.0677 C8H8N3O- 1 162.0673 2.69
181.0079 C7H5N2O2S- 1 181.0077 1.1
182.987 C6H3N2O3S- 1 182.987 0.19
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0035 28997.8 20
58.0298 120397.7 86
61.9706 605853.6 434
63.9625 470159 336
65.9985 25698.3 18
66.0349 218497 156
77.9655 487045.2 348
78.9734 349324.1 250
79.9812 117624 84
91.0303 107147.6 76
93.022 42361.4 30
93.0458 1168408.4 837
94.0299 1394476.5 999
103.0299 101177.5 72
117.0459 121473.8 87
119.0251 393334.2 281
121.0407 48123.2 34
131.049 107494.2 77
132.0331 100922.3 72
144.0566 21988.6 15
147.0439 400311.8 286
162.0677 63461.6 45
181.0079 46937.6 33
182.987 195806.3 140
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