ACCESSION: MSBNK-Eawag-EQ418104
RECORD_TITLE: Fipronil-TP RPA 200761; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0w29-0090000000-9e2b87f4a0d926e82009
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9902 CH2NS+ 1 59.9902 -0.92
63.9853 H2NOS+ 1 63.9852 2.76
68.9947 CF3+ 1 68.9947 0.41
69.9747 C2NS+ 1 69.9746 2.03
69.9926 C2NO2+ 1 69.9924 3.93
88.9929 C2H3NOS+ 1 88.993 -0.91
127.9779 CH4Cl2N3+ 3 127.9777 1.39
157.014 C4H3F4NO+ 2 157.0145 -3.14
167.9847 C7H3ClNO2+ 7 167.9847 0.39
185.9743 C3F4N3S+ 7 185.9744 -0.38
187.9907 C7H4ClFNO2+ 11 187.9909 -1.25
189.9863 C7H3ClF2NO+ 9 189.9866 -1.22
191.9825 C7H2ClF3N+ 3 191.9822 1.51
200.9477 CHCl2F4N3+ 3 200.9478 -0.44
203.9817 ClF3H6N3O2S+ 3 203.9816 0.39
207.9524 C7H2Cl2F2N+ 3 207.9527 -1.14
209.9928 C7H4ClF3NO+ 8 209.9928 -0.03
212.9477 C2HCl2F4N3+ 3 212.9478 -0.5
218.9932 C8H3ClF3N2+ 5 218.9931 0.46
220.0007 C11HF3NO+ 5 220.0005 1.1
221.0088 C8H5ClF3N2+ 3 221.0088 -0.12
223.978 CH3ClF6N2O2+ 12 223.9782 -0.9
226.9892 C8H3ClFN3O2+ 9 226.9892 -0.03
227.9587 C7H3Cl2F3N+ 5 227.9589 -0.9
228.9659 C5ClF4N3O+ 4 228.9661 -0.87
230.9927 C12F3NO+ 5 230.9926 0.08
234.9634 C9F5S+ 7 234.9635 -0.55
236.9622 C2H2ClF6NO3+ 11 236.9622 0
237.9699 C8H4ClF3NS+ 12 237.97 -0.38
239.959 C8H3Cl2F3N+ 6 239.9589 0.2
242.9583 C3H3Cl2F4N3O+ 9 242.9584 -0.28
244.9194 C4Cl2F5O2+ 5 244.919 1.72
245.969 C10H2ClF3O2+ 11 245.969 0.22
249.0035 C9H5ClF3N2O+ 5 249.0037 -0.9
249.9698 C9H4ClF3NS+ 13 249.97 -0.62
254.9696 C9HF6S+ 7 254.9698 -0.66
258.0038 C10H4ClF3N3+ 3 258.004 -0.74
262.965 C8H5Cl2F4O+ 12 262.9648 0.75
263.9733 C11H2ClFN2O3+ 11 263.9732 0.11
264.9779 C12HClF3N2+ 5 264.9775 1.4
269.9712 C12H5ClF2OS+ 12 269.9712 0.09
277.962 C11F6S+ 6 277.9619 0.04
280.9755 C11H5Cl2N3O2+ 10 280.9753 0.73
284.9382 C7ClF4N3OS+ 9 284.9381 0.24
289.9758 C9H6Cl2F4NO+ 10 289.9757 0.32
290.984 C10H5ClF3N3S+ 8 290.9839 0.07
292.9727 C11HF6NS+ 5 292.9728 -0.39
305.9708 C9H6Cl2F4NO2+ 8 305.9706 0.49
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
59.9902 498189.4 9
63.9853 111390.7 2
68.9947 519342 9
69.9747 404126.9 7
69.9926 179738.7 3
88.9929 157153.6 2
127.9779 158287.3 2
157.014 204549.5 3
167.9847 295672 5
185.9743 196587.4 3
187.9907 215728.1 4
189.9863 190615.2 3
191.9825 493702.5 9
200.9477 459845.1 8
203.9817 159466.7 3
207.9524 324025.4 6
209.9928 214850.7 4
212.9477 860256.6 16
218.9932 279548.9 5
220.0007 1584772 29
221.0088 620455.2 11
223.978 496069.7 9
226.9892 361482.1 6
227.9587 11263900 212
228.9659 616984.1 11
230.9927 278002.8 5
234.9634 328829.2 6
236.9622 111659.1 2
237.9699 591451.4 11
239.959 375481 7
242.9583 347086.8 6
244.9194 217540 4
245.969 267158.8 5
249.0035 452853.1 8
249.9698 684100.6 12
254.9696 52915364 999
258.0038 19406960 366
262.965 32860778 620
263.9733 188303.5 3
264.9779 582030.9 10
269.9712 258577.2 4
277.962 1666951.1 31
280.9755 616790.3 11
284.9382 165661.9 3
289.9758 16536650 312
290.984 733742.2 13
292.9727 787342.2 14
305.9708 603428 11
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