ACCESSION: MSBNK-LCSB-LU059155
RECORD_TITLE: Fipronil; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 591
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5015
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5012
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fipronil
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4OS
CH$EXACT_MASS: 435.9387
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
CH$LINK: CAS
75530-68-6
CH$LINK: CHEBI
83394
CH$LINK: KEGG
C11099
CH$LINK: PUBCHEM
CID:3352
CH$LINK: INCHIKEY
ZOCSXAVNDGMNBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3235
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.222 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 434.9313
MS$FOCUSED_ION: PRECURSOR_M/Z 434.9314
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 87013573.22266
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03e9-1920000000-f485bf7ba323c374977e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.79
57.9757 CNS- 1 57.9757 -0.5
64.0067 C3N2- 1 64.0067 -0.51
65.9985 C3NO- 2 65.9985 -0.06
66.0098 C2N3- 1 66.0098 0.35
66.9415 ClS- 1 66.9415 0.08
74.0036 C5N- 1 74.0036 -0.58
76.0067 C4N2- 1 76.0067 -0.53
77.0145 C4HN2- 2 77.0145 0.32
81.9757 C3NS- 2 81.9757 0.15
84.9907 CF3O- 1 84.9907 0.01
85.9706 C2NOS- 1 85.9706 -0.56
86.0036 C6N- 2 86.0036 0.04
88.0003 C3F2N- 2 88.0004 -1.61
88.0066 C5N2- 2 88.0067 -1.4
89.0145 C5HN2- 2 89.0145 -0.09
90.0098 CH2F4- 4 90.0098 -0.19
98.0037 C7N- 2 98.0036 0.54
100.0068 C6N2- 2 100.0067 0.95
112.0004 C5F2N- 2 112.0004 -0.05
112.0067 C7N2- 2 112.0067 0.25
113.0145 C7HN2- 2 113.0145 0.09
124.0067 C8N2- 3 124.0067 0.24
130.9989 C5F3N- 3 130.9988 0.21
136.0006 C7F2N- 3 136.0004 1.05
136.0064 CHF5N2- 3 136.0065 -1.23
138.0034 C6F2N2- 3 138.0035 -0.67
143.0051 C8FN2- 4 143.0051 -0.17
148.0067 C10N2- 3 148.0067 0.19
148.9912 C7H2ClN2- 5 148.9912 -0.26
150.0034 C7F2N2- 3 150.0035 -1
151.9713 C7ClFN- 5 151.9709 2.63
154.9988 C7F3N- 3 154.9988 -0.08
157.0019 C6F3N2- 3 157.0019 0.08
158.0098 C6HF3N2- 2 158.0097 0.38
160.0017 C6HF3NO- 4 160.0016 1.02
162.0035 C8F2N2- 3 162.0035 0.21
163.0114 C8HF2N2- 2 163.0113 0.32
170.0097 C7HF3N2- 2 170.0097 0.02
174.0034 C9F2N2- 3 174.0035 -0.48
174.9773 C8FN2S- 8 174.9772 0.98
181.0022 C8F3N2- 3 181.0019 1.89
182.0098 C8HF3N2- 2 182.0097 0.31
183.0175 C8H2F3N2- 2 183.0176 -0.18
194.9836 C8HF2N2S- 6 194.9834 0.92
196.9724 C8ClF2N2- 8 196.9724 0.04
198.0037 C11F2N2- 3 198.0035 1.1
199.0111 C11HF2N2- 3 199.0113 -1.27
201.9986 C10F2N2O- 4 201.9984 0.8
203.9768 CHClF6N3- 9 203.9769 -0.38
205.0021 C10F3N2- 3 205.0019 0.97
207.0007 C9H3ClFN3- 5 207.0005 1.11
208.0128 C9HF3N3- 3 208.0128 -0.02
208.9588 C8H2ClN2OS- 9 208.9582 3.17
212.0067 C8H2F6- 3 212.0066 0.38
212.9492 C7H2Cl2F3- 6 212.9491 0.64
213.9734 C3HClF6N2- 10 213.9738 -1.61
214.9902 C8H2F3N2S- 7 214.9896 2.54
216.9783 C8HClF3N2- 9 216.9786 -1.16
217.9865 C8H2ClF3N2- 6 217.9864 0.39
218.0096 C11HF3N2- 3 218.0097 -0.55
222.0052 C10HF3N2O- 1 222.0046 2.29
223.9833 C6H3ClF6- 7 223.9833 0.04
227.0178 C8H3F6N- 3 227.0175 1.32
228.945 C8ClF2N2S- 6 228.9444 2.37
229.9525 C8HClF2N2S- 6 229.9523 1.24
232.0127 C11HF3N3- 2 232.0128 -0.44
233.981 C8H2ClF3N2O- 6 233.9813 -1.35
236.984 C8H2ClF4N2- 7 236.9848 -3.25
243.9895 C9H2ClF3N3- 7 243.9895 -0.05
244.9208 C2HCl2F4N3S- 4 244.921 -0.73
247.983 C11HClF2N3- 8 247.9833 -0.85
249.9584 C8H2ClF3N2S- 7 249.9585 -0.26
253.9864 C11H2ClF3N2- 8 253.9864 0.14
267.9896 C11H2ClF3N3- 6 267.9895 0.36
271.9845 C10H2ClF3N3O- 3 271.9844 0.43
277.9547 C9H2ClF3N2OS- 12 277.9534 4.57
280.957 C9H2ClF4N2S- 7 280.9569 0.47
281.9925 C11H2ClF3N4- 4 281.9926 -0.07
287.9614 C10H2ClF3N3S- 8 287.9616 -0.4
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
50.0035 131072.4 32
57.9757 1238423.9 302
64.0067 33915.2 8
65.9985 49609.8 12
66.0098 91497.8 22
66.9415 25471.8 6
74.0036 91959.5 22
76.0067 11217.7 2
77.0145 298223.5 72
81.9757 186665 45
84.9907 40019.6 9
85.9706 34155.7 8
86.0036 27901.9 6
88.0003 62083.8 15
88.0066 42611.9 10
89.0145 16072.9 3
90.0098 115224 28
98.0037 63481.3 15
100.0068 15076 3
112.0004 101241.5 24
112.0067 77696 18
113.0145 1612877.5 394
124.0067 20490.5 5
130.9989 21983.6 5
136.0006 33764.3 8
136.0064 9154.8 2
138.0034 9539.1 2
143.0051 2613183 638
148.0067 111110 27
148.9912 96174.8 23
150.0034 16148.9 3
151.9713 11316.1 2
154.9988 141977.7 34
157.0019 10731.8 2
158.0098 22982.5 5
160.0017 17402.8 4
162.0035 66550.5 16
163.0114 3664948.8 895
170.0097 120395.4 29
174.0034 26749.4 6
174.9773 9610.1 2
181.0022 35011.2 8
182.0098 436602.8 106
183.0175 4086595 999
194.9836 26184 6
196.9724 32705.2 7
198.0037 83464.8 20
199.0111 46090.1 11
201.9986 81973.9 20
203.9768 151777.6 37
205.0021 9970.1 2
207.0007 21885 5
208.0128 157643.3 38
208.9588 12992.8 3
212.0067 98313.9 24
212.9492 68035.3 16
213.9734 14412.1 3
214.9902 55336.9 13
216.9783 115667.7 28
217.9865 34828.3 8
218.0096 110284.4 26
222.0052 16105.4 3
223.9833 164133.7 40
227.0178 11050.2 2
228.945 11906.9 2
229.9525 22516.9 5
232.0127 100442.1 24
233.981 30433.9 7
236.984 12910.2 3
243.9895 406996.6 99
244.9208 22055.1 5
247.983 134662.8 32
249.9584 682778.8 166
253.9864 24181.3 5
267.9896 650696.9 159
271.9845 114397 27
277.9547 22328.2 5
280.957 17782.1 4
281.9925 50677.8 12
287.9614 23603.3 5
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