ACCESSION: MSBNK-Eawag-EQ418105
RECORD_TITLE: Fipronil-TP RPA 200761; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-116r-0190000000-24810766c62cad79f9aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.9902 CH2NS+ 1 59.9902 -0.86
63.9851 H2NOS+ 1 63.9852 -0.46
68.9945 CF3+ 1 68.9947 -1.92
69.9747 C2NS+ 1 69.9746 0.94
157.0133 C7H2F3N+ 1 157.0134 -0.23
165.979 CHClF4N3+ 2 165.979 0.26
166.9868 CH2ClF4N3+ 3 166.9868 0.01
167.9849 F4H2N3OS+ 6 167.9849 0.06
172.984 C7H2ClF2N+ 2 172.9838 0.83
178.97 C6H4Cl2FN+ 7 178.9699 0.34
185.9745 C8HF3S+ 7 185.9746 -0.14
187.991 C7H4ClFNO2+ 9 187.9909 0.45
189.986 C10F2O2+ 6 189.9861 -0.26
191.9821 C7H2ClF3N+ 3 191.9822 -0.95
192.0266 C7H5F3NO2+ 1 192.0267 -0.57
192.9904 C2F5N3O2+ 5 192.9905 -0.76
193.9707 C8HFNO2S+ 7 193.9707 0.18
193.9978 C7H4ClF3N+ 6 193.9979 -0.67
195.017 C9H2F3N2+ 2 195.0165 2.85
198.9524 C6H3Cl2F2O+ 4 198.9524 0.14
198.9863 C8H4FO3S+ 4 198.986 1.82
199.9813 C7H3FNO3S+ 5 199.9812 0.54
200.9479 CHCl2F4N3+ 3 200.9478 0.32
201.9926 C2H4ClF5N2O+ 7 201.9927 -0.39
203.9823 C8H2ClF3N+ 3 203.9822 0.49
207.9527 C7H2Cl2F2N+ 2 207.9527 0.03
209.9927 C7H4ClF3NO+ 9 209.9928 -0.61
210.9865 C9H2ClF2N2+ 4 210.9869 -2.1
212.9479 C2HCl2F4N3+ 3 212.9478 0.29
215.982 C9H2ClF3N+ 4 215.9822 -1.3
218.9925 C11F3NO+ 4 218.9926 -0.66
220.0008 C8H4ClF3N2+ 5 220.001 -0.7
221.0085 C11H2F3NO+ 4 221.0083 1.05
222.0271 C10H3F3N3+ 1 222.0274 -1.08
223.0351 C10H4F3N3+ 1 223.0352 -0.5
223.9771 C4H2ClF5N2O+ 8 223.977 0.12
226.9883 C8H4ClF4O+ 10 226.9881 0.72
227.9588 C7H3Cl2F3N+ 5 227.9589 -0.5
228.9664 C10HClF3O+ 7 228.9663 0.72
230.993 C9H3ClF3N2+ 5 230.9931 -0.78
234.9632 C11ClF2NO+ 7 234.9631 0.28
236.962 C8H3ClF3NS+ 10 236.9621 -0.53
237.9694 C11HF3OS+ 11 237.9695 -0.19
239.9587 C8H3Cl2F3N+ 5 239.9589 -0.82
242.9589 C9H2ClF2N2S+ 10 242.959 -0.42
245.9695 C7H5Cl2F3NO+ 12 245.9695 -0.09
249.0038 C9H5ClF3N2O+ 6 249.0037 0.2
253.964 C5H2ClF5NO3+ 8 253.9638 0.64
254.9697 C9HF6S+ 7 254.9698 -0.42
258.0039 C10H4ClF3N3+ 4 258.004 -0.5
262.965 C9H3ClF3N2S+ 13 262.9652 -0.65
263.9732 C11H2ClFN2O3+ 12 263.9732 -0.24
277.9617 C11F6S+ 5 277.9619 -0.73
289.9757 C9H6Cl2F4NO+ 9 289.9757 0
292.9714 C10H6ClF2NO3S+ 6 292.9719 -1.94
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
59.9902 343885 16
63.9851 124249.2 6
67.0202 344454.9 16
67.0242 637881.5 31
68.9945 774007.1 38
69.9747 1043557.1 51
96.7464 150767.8 7
157.0133 1459393.1 71
165.979 655396.8 32
166.9868 143183.8 7
167.9849 814833.9 40
172.984 620058.2 30
178.97 317901.1 15
185.9745 698617 34
187.991 349806.2 17
189.986 491149 24
191.9821 3203920.2 157
192.0266 285708.2 14
192.9904 607277.4 29
193.9707 270758.9 13
193.9978 278652.2 13
195.017 458043.3 22
198.9524 630563.2 31
198.9863 135262.9 6
199.9813 230043.9 11
200.9479 3406962.2 167
201.9926 113922.1 5
203.9823 504024.2 24
207.9527 2058278.5 101
209.9927 1143975.5 56
210.9865 276934.2 13
212.9479 1309011.2 64
215.982 235617.5 11
218.9925 458235.6 22
220.0008 3053683.5 150
221.0085 378289.4 18
222.0271 357341.8 17
223.0351 583765.1 28
223.9771 233884.8 11
226.9883 2725069.8 134
227.9588 16923986 833
228.9664 566876.3 27
230.993 1593421.4 78
234.9632 409201.8 20
236.962 421442.6 20
237.9694 422602 20
239.9587 275235.9 13
242.9589 2023335.6 99
245.9695 1857829.6 91
249.0038 1335688.5 65
253.964 344286.2 16
254.9697 17107756 842
258.0039 13311989 655
262.965 20283952 999
263.9732 156964.7 7
277.9617 1478499.1 72
289.9757 1090105 53
292.9714 138282.7 6
//
