ACCESSION: MSBNK-Eawag-EQ421155
RECORD_TITLE: Nicosulfuron-TP AUSN; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 1.351 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$SPLASH: splash10-0006-9500000000-60450b149371b70189c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -2.07
58.0299 C2H4NO- 1 58.0298 1
58.0409 CH4N3- 1 58.0411 -3.19
61.9706 NOS- 1 61.9706 0.05
63.9624 O2S- 1 63.9624 -0.32
65.9985 C3NO- 1 65.9985 -1.11
66.0349 C4H4N- 1 66.0349 0.26
76.0192 C5H2N- 1 76.0193 -1.52
77.9655 NO2S- 1 77.9655 0.02
78.9734 HNO2S- 1 78.9733 0.19
79.9813 H2NO2S- 1 79.9812 1.12
91.0301 C5H3N2- 1 91.0302 -0.37
93.0458 C5H5N2- 1 93.0458 0.2
94.0299 C5H4NO- 1 94.0298 0.22
103.0302 C6H3N2- 1 103.0302 0.54
108.0454 C6H6NO- 1 108.0455 -0.91
117.0458 C7H5N2- 1 117.0458 -0.54
119.0251 C6H3N2O- 1 119.0251 -0.28
121.0407 C6H5N2O- 1 121.0407 -0.53
131.049 C7H5N3- 2 131.0489 0.73
132.033 C7H4N2O- 2 132.0329 0.58
144.057 C8H6N3- 2 144.0567 2.13
147.0439 C7H5N3O- 2 147.0438 0.6
147.0557 H11N4O3S- 3 147.0557 -0.48
149.0596 C7H7N3O- 2 149.0595 0.78
150.0433 C7H6N2O2- 1 150.0435 -1.38
162.0672 C8H8N3O- 2 162.0673 -0.79
164.0831 C8H10N3O- 1 164.0829 0.8
165.0673 C8H9N2O2- 1 165.067 2.08
181.0078 C7H5N2O2S- 1 181.0077 0.6
182.9869 C6H3N2O3S- 1 182.987 -0.56
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
55.0301 14420.6 9
58.0299 186733 117
58.0409 46161.8 29
61.9706 427526.8 269
63.9624 281995.1 177
65.9985 15778.6 9
66.0349 112807 71
76.0192 30544.6 19
77.9655 332510.2 209
78.9734 250107.7 157
79.9813 153864.8 96
91.0301 36441.8 22
93.0223 29914.8 18
93.0458 1422100.9 896
94.0299 1585011 999
103.0302 224164.9 141
108.0454 26019.2 16
117.0458 106540.6 67
119.0251 430844.8 271
121.0407 122405.2 77
131.049 158117 99
132.033 141107.6 88
144.057 32127.2 20
147.0439 447087.4 281
147.0557 30397.2 19
149.0596 169186.2 106
150.0433 61826.5 38
162.0672 176413.3 111
164.0831 51867 32
165.0673 89692.1 56
181.0078 147444 92
182.9869 586522.6 369
//
