ACCESSION: MSBNK-Eawag-EQ500103
RECORD_TITLE: Chlorothalonil TP SYN548581; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [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 5001
CH$NAME: Chlorothalonil TP SYN548581
CH$NAME: 4-carbamoyl-2,3,5-trichloro-6-cyanobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H3Cl3N2O4S
CH$EXACT_MASS: 327.8879
CH$SMILES: NC(=O)C1=C(Cl)C(Cl)=C(C(C#N)=C1Cl)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8H3Cl3N2O4S/c9-4-2(1-12)7(18(15,16)17)6(11)5(10)3(4)8(13)14/h(H2,13,14)(H,15,16,17)
CH$LINK: PUBCHEM
CID:139595145
CH$LINK: INCHIKEY
GTKOZWUQRHEXJR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
95550156
AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min
MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 328.8952
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4062616.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.4
PK$SPLASH: splash10-00b9-0294000000-30fe84f2531b52c69d8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
157.9557 C6H2Cl2N+ 1 157.9559 -1.32
158.9641 C6H3Cl2N+ 1 158.9637 2.44
172.9668 C6H3Cl2N2+ 1 172.9668 0.35
173.9511 C6H2Cl2NO+ 1 173.9508 1.64
182.9508 C7HCl2N2+ 2 182.9511 -2.05
185.9506 C7H2Cl2NO+ 1 185.9508 -0.84
191.9168 C6HCl3N+ 1 191.9169 -0.38
191.9604 C6H4Cl2NO2+ 1 191.9614 -4.77
193.9326 C6H3Cl3N+ 1 193.9326 0.38
200.9618 C7H3Cl2N2O+ 1 200.9617 0.7
201.9451 C7H2Cl2NO2+ 1 201.9457 -3.19
210.9453 C8HCl2N2O+ 1 210.946 -3.56
219.9114 C7HCl3NO+ 2 219.9118 -1.77
221.9275 C7H3Cl3NO+ 1 221.9275 -0.07
222.9116 C7H2Cl3O2+ 1 222.9115 0.59
228.9564 C8H3Cl2N2O2+ 1 228.9566 -0.99
229.9405 C8H2Cl2NO3+ 1 229.9406 -0.67
231.9226 C4H4Cl2NO4S+ 1 231.9233 -2.89
234.9231 C7H2Cl3N2O+ 1 234.9227 1.73
246.9224 C8H2Cl3N2O+ 1 246.9227 -1.2
247.9064 C8HCl3NO2+ 1 247.9067 -1.21
265.9171 C8H3Cl3NO3+ 1 265.9173 -0.72
285.8893 C7H3Cl3NO3S+ 1 285.8894 -0.24
292.9188 C8H3Cl2N2O4S+ 1 292.9185 0.87
311.868 C8HCl3NO4S+ 1 311.8686 -2.09
328.8951 C8H4Cl3N2O4S+ 1 328.8952 -0.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
157.9557 29957 50
158.9641 23092 39
172.9668 17357.4 29
173.9511 13578.7 23
182.9508 17943.4 30
185.9506 51748.2 87
191.9168 49018.2 83
191.9604 13358.8 22
193.9326 119812.2 203
200.9618 41274.2 70
201.9451 10342.8 17
210.9453 16942.7 28
219.9114 31421.7 53
221.9275 195045.1 331
222.9116 142627.2 242
228.9564 68777.4 116
229.9405 51808.6 88
231.9226 10190 17
234.9231 28821.9 48
246.9224 20493.3 34
247.9064 316571.1 537
265.9171 95452.8 162
285.8893 248698.2 422
292.9188 33394.8 56
311.868 108484.6 184
328.8951 587951.6 999
//
