ACCESSION: MSBNK-Eawag-EQ418103
RECORD_TITLE: Fipronil-TP RPA 200761; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0f79-0090000000-9a66dc3f17d4fbe7a05c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9903 CH2NS+ 1 59.9902 1.24
67.0194 CH4FO2+ NA 67.019 6.59
68.9949 CF3+ 1 68.9947 2.95
69.9924 C2NO2+ 1 69.9924 0.22
88.993 C2H3NOS+ 1 88.993 0.46
127.9776 C2HF3NS+ 3 127.9776 -0.56
212.9479 C2HCl2F4N3+ 3 212.9478 0.44
220.0001 C8H6F2O3S+ 4 220 0.17
221.0085 C11H2F3NO+ 4 221.0083 0.91
223.9774 CH5Cl2F5N3+ 9 223.9775 -0.36
227.9583 C10ClF3O+ 4 227.9584 -0.57
228.9672 C2HClF5N3O2+ 9 228.9672 -0.2
237.9693 C2H5Cl2F5N2O+ 10 237.9694 -0.17
239.9582 C11ClF3O+ 5 239.9584 -0.95
240.9539 C7H2Cl2F3N2+ 4 240.9542 -1.22
249.9698 C9H4ClF3NS+ 13 249.97 -0.75
252.9674 C9H2ClF4O2+ 12 252.9674 -0.05
253.9612 C8H5ClF2O3S+ 5 253.9611 0.55
254.9697 C9HF6S+ 7 254.9698 -0.42
258.0039 C10H4ClF3N3+ 4 258.004 -0.5
262.965 C8H5Cl2F4O+ 12 262.9648 0.75
264.9809 C3H4ClF6N2O3+ 10 264.9809 -0.02
277.9624 C10HClF4NO2+ 6 277.9626 -0.84
280.9762 C9H3F4NO3S+ 8 280.9764 -0.67
284.9385 C12HClF3OS+ 9 284.9383 0.61
289.976 C10H4ClF3N3S+ 10 289.9761 -0.53
290.9854 C7H6ClF4N3OS+ 8 290.9851 0.96
291.9648 C11F6NS+ 5 291.965 -0.57
292.9727 C11HF6NS+ 5 292.9728 -0.6
305.9706 C9H6Cl2F4NO2+ 8 305.9706 0.09
307.9858 C12H5ClF4O3+ 5 307.9858 0.12
325.9548 C7H4ClF5N2O3S+ 6 325.9546 0.76
368.9349 C11H4Cl2F3N3O2S+ 3 368.9348 0.22
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
59.9903 352987.3 6
67.0194 220567.2 3
68.9949 124446.2 2
69.9924 168217 3
88.993 278198.6 4
127.9776 610399.9 10
212.9479 177428 3
220.0001 145493.8 2
221.0085 454345.7 8
223.9774 382028.8 6
227.9583 597715.8 10
228.9672 148739.5 2
237.9693 245210 4
239.9582 511634.2 9
240.9539 170431.3 3
249.9698 380818.9 6
252.9674 393409.3 7
253.9612 133510.4 2
254.9697 44505908 798
257.9283 244666.7 4
258.0039 11925804 214
262.965 7230261 129
264.9809 1308416.9 23
277.9624 445468.5 7
280.9762 783060.6 14
284.9385 671583.6 12
289.976 55648280 999
290.9854 466480.3 8
291.9648 150057.6 2
292.9727 2467078.2 44
305.9706 393607.1 7
307.9858 481606.1 8
325.9548 224433.1 4
368.9349 4592832 82
//
