ACCESSION: MSBNK-LCSB-LU059156
RECORD_TITLE: Fipronil; LC-ESI-QFT; MS2; CE: 90; 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 5006
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5004
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 73364471.08203
MS$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$SPLASH: splash10-03dl-2900000000-111ddd90df14fedad21b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.48
57.9757 CNS- 1 57.9757 -0.24
64.0067 C3N2- 1 64.0067 -0.39
65.9987 C3NO- 2 65.9985 1.79
66.0098 C2N3- 1 66.0098 0.82
66.9415 ClS- 1 66.9415 0.87
74.0036 C5N- 1 74.0036 0.04
76.0067 C4N2- 1 76.0067 -0.43
77.0145 C4HN2- 2 77.0145 0.12
81.9757 C3NS- 2 81.9757 0.34
84.9907 CF3O- 1 84.9907 0.19
85.9706 C2NOS- 1 85.9706 0.24
86.0036 C6N- 2 86.0036 0.04
88.0005 C3F2N- 2 88.0004 0.38
88.0067 C5N2- 2 88.0067 0.42
89.0143 C5HN2- 2 89.0145 -1.98
90.0098 CH2F4- 4 90.0098 0.07
98.0037 C7N- 2 98.0036 0.54
112.0005 C5F2N- 2 112.0004 0.49
112.0067 C7N2- 2 112.0067 0.18
113.0146 C7HN2- 2 113.0145 0.36
124.0067 C8N2- 3 124.0067 -0.06
130.9988 C5F3N- 3 130.9988 -0.14
136.0005 C7F2N- 3 136.0004 0.49
136.0063 CHF5N2- 3 136.0065 -1.46
143.0051 C8FN2- 4 143.0051 0.15
148.0068 C10N2- 3 148.0067 0.7
148.9913 C7H2ClN2- 5 148.9912 0.66
150.0037 C7F2N2- 3 150.0035 1.64
151.971 C7ClFN- 5 151.9709 0.92
154.999 C7F3N- 3 154.9988 1.11
158.0093 C6HF3N2- 2 158.0097 -3
162.0035 C8F2N2- 3 162.0035 -0.17
163.0114 C8HF2N2- 2 163.0113 0.51
170.0096 C7HF3N2- 2 170.0097 -0.61
174.9774 C8FN2S- 8 174.9772 1.16
181.0021 C8F3N2- 3 181.0019 0.88
182.0096 C8HF3N2- 2 182.0097 -0.53
183.0176 C8H2F3N2- 2 183.0176 0.16
188.0066 C6H2F6- 4 188.0066 0.07
191.9837 C7H2ClF3N- 8 191.9833 1.66
194.9837 C8HF2N2S- 6 194.9834 1.55
196.9724 C8ClF2N2- 7 196.9724 0.27
198.0039 C11F2N2- 3 198.0035 1.79
199.0112 C11HF2N2- 3 199.0113 -0.42
201.9984 C10F2N2O- 5 201.9984 0.05
205.002 C10F3N2- 4 205.0019 0.6
208.0128 C9HF3N3- 3 208.0128 -0.02
208.9582 C8H2ClN2OS- 10 208.9582 0.1
212.0067 C8H2F6- 3 212.0066 0.23
213.9733 C3HClF6N2- 9 213.9738 -2.54
214.9897 C8H2F3N2S- 7 214.9896 0.27
216.9784 C8HClF3N2- 9 216.9786 -0.81
218.0098 C11HF3N2- 3 218.0097 0.5
223.9836 C6H3ClF6- 7 223.9833 1.19
227.0176 C8H3F6N- 3 227.0175 0.18
229.9526 C8HClF2N2S- 6 229.9523 1.44
232.0129 C11HF3N3- 2 232.0128 0.21
243.9896 C9H2ClF3N3- 6 243.9895 0.39
244.9211 C2HCl2F4N3S- 4 244.921 0.33
249.9583 C8H2ClF3N2S- 7 249.9585 -0.56
267.9896 C11H2ClF3N3- 6 267.9895 0.48
271.985 C8H2F6N2S- 3 271.9848 0.61
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
50.0035 115437.8 24
57.9757 1031924.1 220
64.0067 32626.5 6
65.9987 35580.8 7
66.0098 56576.5 12
66.9415 9097 1
74.0036 228390 48
76.0067 7991.4 1
77.0145 127500.9 27
81.9757 261316.6 55
84.9907 15304.2 3
85.9706 35341.9 7
86.0036 178550 38
88.0005 256340.6 54
88.0067 52848.1 11
89.0143 11122.2 2
90.0098 132737.9 28
98.0037 330738.1 70
112.0005 468610.4 100
112.0067 157631.7 33
113.0146 1956994.9 418
124.0067 22443.7 4
130.9988 16246 3
136.0005 146172.7 31
136.0063 14516.4 3
143.0051 4676005 999
148.0068 204408.5 43
148.9913 67490.4 14
150.0037 11808.6 2
151.971 27073.7 5
154.999 138535 29
158.0093 9541.8 2
162.0035 31213.3 6
163.0114 2585677 552
170.0096 43187 9
174.9774 17951.8 3
181.0021 57811.1 12
182.0096 87419.5 18
183.0176 1374035.1 293
188.0066 190185.8 40
191.9837 17058.5 3
194.9837 21040.4 4
196.9724 33197 7
198.0039 42507.2 9
199.0112 50312.8 10
201.9984 15436.1 3
205.002 58975.2 12
208.0128 155768.2 33
208.9582 10969.2 2
212.0067 224592.7 47
213.9733 8705.8 1
214.9897 28264.4 6
216.9784 41081.3 8
218.0098 38253.4 8
223.9836 77807.4 16
227.0176 11963.9 2
229.9526 9419.3 2
232.0129 116821.4 24
243.9896 112602.6 24
244.9211 16407.6 3
249.9583 77595.7 16
267.9896 221863.4 47
271.985 40124.8 8
//
