ACCESSION: MSBNK-Eawag-EQ421152
RECORD_TITLE: Nicosulfuron-TP AUSN; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 1.351 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$SPLASH: splash10-004i-0390000000-f6a1ab1f1b859d196fcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0298 C2H4NO- 1 58.0298 -1.43
61.9706 NOS- 1 61.9706 0.42
63.9623 O2S- 1 63.9624 -2.53
77.9654 NO2S- 1 77.9655 -0.96
78.9736 HNO2S- 1 78.9733 3.67
79.9811 H2NO2S- 1 79.9812 -0.97
83.0364 C2H3N4- 1 83.0363 0.57
93.0458 C5H5N2- 1 93.0458 -0.53
94.0299 C5H4NO- 1 94.0298 0.22
119.025 C6H3N2O- 1 119.0251 -1.12
121.0408 C6H5N2O- 1 121.0407 0.6
146.0727 C8H8N3- 1 146.0724 1.97
147.0564 C8H7N2O- 3 147.0564 0.17
149.0594 C7H7N3O- 2 149.0595 -0.14
162.0674 C8H8N3O- 2 162.0673 0.53
164.083 C8H10N3O- 1 164.0829 0.25
165.0669 C8H9N2O2- 2 165.067 -0.41
181.0075 C7H5N2O2S- 1 181.0077 -1.17
182.9868 C6H3N2O3S- 1 182.987 -0.81
200.0497 C7H10N3O2S- 1 200.0499 -0.96
210.0342 C8H8N3O2S- 1 210.0343 -0.27
228.0449 C8H10N3O3S- 1 228.0448 0.47
271.0506 C9H11N4O4S- 1 271.0506 -0.1
313.0726 C10H13N6O4S- 1 313.0724 0.48
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.0298 30541.2 2
61.9706 54333.7 5
63.9623 24669.9 2
77.9654 34424.5 3
78.9736 45355.4 4
79.9811 60307.5 5
83.0364 179578.7 16
93.0458 84729.9 7
94.0299 722174.2 67
119.025 159370.1 14
121.0408 77010.3 7
146.0727 108129.7 10
147.0564 65017.9 6
149.0594 306793.1 28
162.0674 306653.8 28
164.083 2373141.2 220
165.0669 599013.6 55
181.0075 141792.6 13
182.9868 949554.1 88
200.0497 24670 2
210.0342 2104157.2 195
228.0449 10760725 999
271.0506 250070.5 23
313.0726 277316.3 25
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