ACCESSION: MSBNK-Eawag-EQ418102
RECORD_TITLE: Fipronil-TP RPA 200761; 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 4181
CH$NAME: Fipronil-TP RPA 200761
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H5Cl2F6N3O3S
CH$EXACT_MASS: 454.9333
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(O)=O)S(=O)C(F)(F)F
CH$IUPAC: InChI=1S/C12H5Cl2F6N3O3S/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)8(6(22-23)10(24)25)27(26)12(18,19)20/h1-2H,21H2,(H,24,25)
CH$LINK: PUBCHEM
CID:23079075
CH$LINK: INCHIKEY
OHWPIAZSHNMBAC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16106629
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 8.085 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 455.9408
MS$FOCUSED_ION: PRECURSOR_M/Z 455.9406
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$SPLASH: splash10-014i-0059000000-5ad8055bf102789c6953
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0178 C4H3O+ 1 67.0178 -0.61
69.9922 C2NO2+ 1 69.9924 -2.07
127.9777 CH4Cl2N3+ 4 127.9777 0.49
139.9782 C2H2ClFN2O2+ 4 139.9783 -1.22
154.9884 C3H2F3N2S+ 4 154.9885 -0.87
198.9777 C4H4ClF2N3S+ 9 198.9777 0.03
223.9779 C6H6Cl2F4+ 11 223.9777 0.73
239.9589 C8H3Cl2F3N+ 6 239.9589 -0.05
253.961 C8H5ClF2O3S+ 7 253.9611 -0.17
254.9696 C9HF6S+ 7 254.9698 -0.6
258.0038 C10H4ClF3N3+ 3 258.004 -0.97
262.9656 C11HClFN2O3+ 12 262.9654 0.62
264.9792 C6H5Cl2F4N3+ 8 264.9791 0.32
280.976 C9H5ClF3N2OS+ 10 280.9758 0.69
284.9389 C3H3Cl2F6NO3+ 10 284.9389 -0.02
289.9759 C9H6Cl2F4NO+ 10 289.9757 0.64
292.9728 C11HF6NS+ 6 292.9728 -0.08
301.9936 C11H4ClF3N3O2+ 5 301.9939 -0.91
307.9864 C10H6ClF3N3OS+ 4 307.9867 -0.98
310.9617 C10H5ClF3NO3S+ 3 310.9625 -2.79
325.9538 C7H6Cl2F4N3OS+ 8 325.9539 -0.31
326.938 C7H5Cl2F4N2O2S+ 7 326.9379 0.05
333.9659 C11H4ClF3N3O2S+ 4 333.9659 -0.01
340.9401 C10H4Cl2F3N3OS+ 7 340.9399 0.58
342.9555 C10H6Cl2F3N3OS+ 4 342.9555 -0.02
358.9728 C11H4ClF6N3S+ 1 358.9713 4.23
368.9348 C11H4Cl2F3N3O2S+ 3 368.9348 0.14
369.9427 C11H5Cl2F3N3O2S+ 3 369.9426 0.36
386.9451 C11H6Cl2F3N3O3S+ 1 386.9454 -0.54
437.9298 C12H4Cl2F6N3O2S+ 1 437.93 -0.46
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
67.0143 169420.1 2
67.0178 1014255 14
69.9922 215206.5 3
127.9777 578030.7 8
139.9782 121236.5 1
154.9884 618010.8 8
198.9777 692113.4 10
223.9779 158563.9 2
239.9589 649452.1 9
253.961 161214.9 2
254.9696 8057850 117
258.0038 5824549.5 84
262.9656 311128.7 4
264.9792 495942.2 7
280.976 312850.3 4
284.9389 335257.9 4
289.9759 23834826 346
292.9728 5492163.5 79
301.9936 224968.6 3
307.9864 959309.8 13
310.9617 116018 1
325.9538 168584 2
326.938 171448.6 2
333.9659 423983.9 6
340.9401 184766.1 2
342.9555 3755775.5 54
358.9728 237462 3
368.9348 68695304 999
369.9427 137297.2 1
386.9451 4499684 65
437.9298 3875530.8 56
//
