ACCESSION: MSBNK-LCSB-LU040405
RECORD_TITLE: Pyraflufen-ethyl; 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 404
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9657
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9655
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyraflufen-ethyl
CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H13Cl2F3N2O4
CH$EXACT_MASS: 412.0204
CH$SMILES: CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl
CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
CH$LINK: CAS
129630-19-9
CH$LINK: CHEBI
81828
CH$LINK: KEGG
C18554
CH$LINK: PUBCHEM
CID:182951
CH$LINK: INCHIKEY
APTZNLHMIGJTEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
159109
AC$INSTRUMENT: Q Exactive 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
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$CHROMATOGRAPHY: RETENTION_TIME 18.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5739563.6875
MS$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$SPLASH: splash10-03fs-0970000000-7beba08c78b3f7803530
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 -0.11
62.9632 CClO+ 1 62.9632 -0.35
75.9948 C2H3ClN+ 3 75.9949 -0.54
78.0105 C2H5ClN+ 3 78.0105 -0.49
83.0291 C5H4F+ 2 83.0292 -0.51
87.995 C3H3ClN+ 4 87.9949 1.51
97.0396 C4H5N2O+ 2 97.0396 -0.02
100.0183 C7H2N+ 3 100.0182 1.32
107.0292 C7H4F+ 2 107.0292 0.1
108.0244 C6H3FN+ 3 108.0244 -0.4
109.0446 C7H6F+ 2 109.0448 -2.2
111.0241 C6H4FO+ 5 111.0241 0.53
114.034 C8H4N+ 4 114.0338 1.17
115.0543 C9H7+ 4 115.0542 0.24
115.9897 C4H3ClNO+ 5 115.9898 -0.23
116.9902 C5H3ClF+ 3 116.9902 0.35
119.0291 C8H4F+ 3 119.0292 -0.16
120.0371 C8H5F+ 3 120.037 1.21
121.0323 C7H4FN+ 4 121.0322 0.63
121.045 C8H6F+ 3 121.0448 1.36
122.04 C7H5FN+ 4 122.0401 -0.53
122.9996 C7H4Cl+ 5 122.9996 0.34
123.0241 C7H4FO+ 5 123.0241 -0.01
123.0352 C6H4FN2+ 4 123.0353 -0.47
124.0216 F3H5NO3+ 5 124.0216 -0.43
129.9979 C6H4ClF+ 5 129.998 -0.51
131.0056 C6H5ClF+ 6 131.0058 -1.41
132.0243 C8H3FN+ 4 132.0244 -0.48
133.0322 C8H4FN+ 4 133.0322 -0.46
133.0448 C9H6F+ 5 133.0448 0.1
134.0401 C8H5FN+ 4 134.0401 0.14
134.0528 C9H7F+ 4 134.0526 1.26
135.0479 C8H6FN+ 4 135.0479 -0.06
136.0558 C8H7FN+ 4 136.0557 0.52
137.0272 C7H4FNO+ 5 137.0271 0.6
137.0511 C7H6FN2+ 4 137.051 0.89
140.9901 C7H3ClF+ 4 140.9902 -0.25
142.0526 C9H6N2+ 5 142.0525 0.36
143.006 C7H5ClF+ 6 143.0058 0.96
143.0604 C9H7N2+ 5 143.0604 0.27
145.0326 C9H4FN+ 7 145.0322 2.22
146.0402 C9H5FN+ 7 146.0401 0.76
147.0243 C9H4FO+ 9 147.0241 1.54
147.0353 C8H4FN2+ 7 147.0353 -0.25
148.0194 C8H3FNO+ 5 148.0193 0.22
148.056 C9H7FN+ 6 148.0557 2.02
149.0154 C9H6Cl+ 9 149.0153 0.97
149.0511 C8H6FN2+ 5 149.051 0.71
150.0105 C8H5ClN+ 9 150.0105 0.29
150.0349 C8H5FNO+ 6 150.035 -0.56
150.0589 C8H7FN2+ 5 150.0588 0.83
151.0185 C8H6ClN+ 8 151.0183 1.12
151.0429 C8H6FNO+ 8 151.0428 0.47
152.0507 C8H7FNO+ 6 152.0506 0.59
153.045 C10H5N2+ 6 153.0447 1.51
153.9981 C8H4ClF+ 7 153.998 0.28
154.0053 C7H5ClNO+ 8 154.0054 -0.97
154.9934 C7H3ClFN+ 8 154.9933 0.91
156.0011 C7H4ClFN+ 10 156.0011 0.33
156.9608 C7H3Cl2+ 4 156.9606 0.91
156.9851 C7H3ClFO+ 8 156.9851 0.29
156.9963 C6H3ClFN2+ 9 156.9963 -0.41
158.0168 C7H6ClFN+ 10 158.0167 0.46
158.0839 C10H10N2+ 4 158.0838 0.4
159.0555 C9H7N2O+ 5 159.0553 1.24
160.0432 C9H5FN2+ 8 160.0431 0.18
161.0399 C10H6FO+ 10 161.0397 1.36
161.051 C9H6FN2+ 7 161.051 0.48
162.035 C9H5FNO+ 10 162.035 0.06
162.0472 C10H7FO+ 7 162.0475 -2.21
162.0588 C9H7FN2+ 7 162.0588 0.22
162.9946 C9H4ClO+ 10 162.9945 0.71
163.0057 C8H4ClN2+ 9 163.0058 -0.15
163.0667 C9H8FN2+ 7 163.0666 0.33
163.9899 C8H3ClNO+ 9 163.9898 0.56
164.001 Cl2FH11O4+ 8 164.0013 -1.99
164.0508 C9H7FNO+ 8 164.0506 0.84
165.0219 C8H4FNO2+ 10 165.0221 -0.66
165.0458 C8H6FN2O+ 8 165.0459 -0.24
166.0299 C8H5FNO2+ 10 166.0299 0
167.0377 C8H6FNO2+ 10 167.0377 -0.25
168.0011 C8H4ClFN+ 10 168.0011 0.33
168.9853 C8H3ClFO+ 8 168.9851 1.01
169.0089 C8H5ClFN+ 10 169.0089 0.25
169.9683 C8H4Cl2+ 6 169.9685 -1.19
170.0167 C8H6ClFN+ 10 170.0167 -0.27
171.0554 C10H7N2O+ 6 171.0553 0.81
171.9715 C7H4Cl2N+ 7 171.9715 -0.15
172.0629 C10H8N2O+ 7 172.0631 -1.21
173.0514 C10H6FN2+ 7 173.051 2.41
174.035 C10H5FNO+ 10 174.035 -0.1
174.9515 C7H2Cl2F+ 3 174.9512 1.41
175.0193 C7H7ClFNO+ 12 175.0195 -1
175.0303 C9H4FN2O+ 11 175.0302 0.37
175.0664 C10H8FN2+ 8 175.0666 -0.98
176.038 C9H5FN2O+ 11 176.038 -0.48
176.0505 C10H7FNO+ 9 176.0506 -0.84
176.9669 C7H4Cl2F+ 5 176.9669 0.39
177.0215 C9H6ClN2+ 10 177.0214 0.35
178.0056 C9H5ClNO+ 11 178.0054 1
179.0375 C9H6FNO2+ 12 179.0377 -1.07
179.0613 C9H8FN2O+ 9 179.0615 -1.27
180.0455 C9H7FNO2+ 9 180.0455 -0.45
180.9851 C9H3ClFO+ 9 180.9851 -0.21
182.0013 C5H6ClFNO3+ 9 182.0015 -0.99
182.0168 C9H6ClFN+ 12 182.0167 0.2
183.0009 C9H5ClFO+ 12 183.0007 0.83
183.0119 C8H5ClFN2+ 11 183.012 -0.52
183.0251 C9H5F2O2+ 11 183.0252 -0.45
183.9715 C8H4Cl2N+ 8 183.9715 -0.44
183.9961 C8H4ClFNO+ 11 183.996 0.69
184.0197 C8H6ClFN2+ 11 184.0198 -0.41
185.004 C8H5ClFNO+ 11 185.0038 0.96
185.0275 C8H7ClFN2+ 11 185.0276 -0.97
185.071 C11H9N2O+ 5 185.0709 0.57
186.0117 C8H6ClFNO+ 12 186.0116 0.07
189.0458 C10H6FN2O+ 10 189.0459 -0.13
190.0538 C10H7FN2O+ 9 190.0537 0.38
191.0616 C10H8FN2O+ 9 191.0615 0.24
191.9779 C7H5Cl2FN+ 9 191.9778 0.74
195.012 C9H5ClFN2+ 12 195.012 0
195.0327 C9H6FNO3+ 11 195.0326 0.4
195.9961 C9H4ClFNO+ 14 195.996 0.28
197.0043 C6H8Cl2FN2+ 14 197.0043 0.16
197.0168 C5H4F3N2O3+ 13 197.0169 -0.32
197.0276 C9H7ClFN2+ 12 197.0276 -0.19
198.0117 C9H6ClFNO+ 14 198.0116 0.18
198.0355 C9H8ClFN2+ 13 198.0355 0.23
198.9826 C11FO3+ 11 198.9826 -0.07
199.0194 C9H7ClFNO+ 14 199.0195 -0.18
199.9911 C8H4ClFNO2+ 11 199.9909 1.03
201.046 C11H6FN2O+ 11 201.0459 0.61
201.9622 C8H3Cl2FN+ 8 201.9621 0.33
203.9778 C8H5Cl2FN+ 9 203.9778 0.38
204.9621 C3HClF3N2O3+ 7 204.9622 -0.75
204.973 C7H4Cl2FN2+ 10 204.973 0.2
205.0164 C10H6ClN2O+ 12 205.0163 0.47
205.0404 C10H6FN2O2+ 10 205.0408 -1.64
206.0241 C10H7ClN2O+ 12 206.0241 -0.1
206.0483 C10H7FN2O2+ 9 206.0486 -1.45
207.0118 C10H5ClFN2+ 12 207.012 -0.97
207.0318 C10H8ClN2O+ 11 207.032 -0.73
207.0452 C11H8FO3+ 10 207.0452 -0.08
209.0004 C7H9Cl2NO2+ 11 209.0005 -0.47
209.0278 C10H7ClFN2+ 12 209.0276 0.92
209.988 C10H4ClFO2+ 11 209.9878 0.56
209.999 C9H4ClFN2O+ 14 209.9991 -0.18
210.0115 C10H6ClFNO+ 13 210.0116 -0.7
210.9955 C10H5ClFO2+ 13 210.9957 -0.87
211.007 C9H5ClFN2O+ 14 211.0069 0.28
211.967 C9H2ClFO3+ 8 211.9671 -0.51
211.9908 C9H4ClFNO2+ 12 211.9909 -0.32
212.0821 C14H12O2+ 4 212.0832 -5.21
213.0226 C9H7ClFN2O+ 14 213.0225 0.18
214.0066 C9H6ClFNO2+ 13 214.0066 0.09
217.0409 C11H6FN2O2+ 10 217.0408 0.64
217.0607 C11H9N2O3+ 6 217.0608 -0.34
218.0487 C11H7FN2O2+ 9 218.0486 0.38
218.9646 C8H4Cl2FNO+ 9 218.9648 -0.92
219.0564 C11H8FN2O2+ 8 219.0564 -0.23
219.9727 C8H5Cl2FNO+ 9 219.9727 0.15
223.991 C10H4ClFNO2+ 12 223.9909 0.45
225.0226 C10H7ClFN2O+ 14 225.0225 0.24
226.0304 C10H8ClFN2O+ 14 226.0304 0.33
229.9573 C9H3Cl2FNO+ 8 229.957 1.09
230.9775 C10H6Cl2FO+ 11 230.9774 0.44
231.9727 C9H5Cl2FNO+ 10 231.9727 0.01
233.0118 C11H4FNO4+ 11 233.0119 -0.36
233.9882 C7HF3N2O4+ 13 233.9883 -0.52
234.0191 C11H7ClN2O2+ 12 234.0191 0.38
235.027 C11H8ClN2O2+ 12 235.0269 0.34
237.0226 C11H7ClFN2O+ 15 237.0225 0.24
239.002 C10H5ClFN2O2+ 12 239.0018 0.96
240.0097 C10H6ClFN2O2+ 12 240.0096 0.09
240.9935 C10H5ClFNO3+ 12 240.9937 -0.82
241.0175 C10H7ClFN2O2+ 12 241.0175 0.36
242.0021 C7H9Cl2FN2O2+ 11 242.002 0.6
242.0254 C10H8ClFN2O2+ 12 242.0253 0.57
245.9758 C9H5Cl2FN2O+ 11 245.9757 0.14
246.984 C12HF2O4+ 13 246.9837 0.96
247.9914 C9H7Cl2FN2O+ 13 247.9914 0.06
252.0099 C11H6ClFN2O2+ 12 252.0096 1.18
253.0175 C11H7ClFN2O2+ 12 253.0175 0.17
254.0253 C11H8ClFN2O2+ 12 254.0253 0.19
255.0333 C11H9ClFN2O2+ 11 255.0331 0.93
256.0172 C11H8ClFNO3+ 13 256.0171 0.43
260.9993 C10H8Cl2FN2O+ 12 260.9992 0.31
263.02 C12H11Cl2F2+ 11 263.02 -0.03
268.9879 C11H7Cl2N2O2+ 10 268.9879 -0.11
275.9864 C10H7Cl2FN2O2+ 10 275.9863 0.42
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
58.0287 39167.3 54
62.9632 27956.1 38
75.9948 10334.7 14
78.0105 25530.5 35
83.0291 4759.5 6
87.995 2594.8 3
97.0396 18101.8 25
100.0183 3070.8 4
107.0292 11860.4 16
108.0244 5018.6 6
109.0446 3498.5 4
111.0241 5919.2 8
114.034 6800.8 9
115.0543 8072.1 11
115.9897 17698.1 24
116.9902 3251.2 4
119.0291 2796.9 3
120.0371 7076.7 9
121.0323 11922.3 16
121.045 3777 5
122.04 12927.1 18
122.9996 16115.8 22
123.0241 5282.7 7
123.0352 3861.4 5
124.0216 7463.7 10
129.9979 4790.7 6
131.0056 2513.1 3
132.0243 12745.2 17
133.0322 4273 5
133.0448 55439.5 77
134.0401 38327.3 53
134.0528 17528 24
135.0479 61809 86
136.0558 6605.1 9
137.0272 6384.4 8
137.0511 3014.5 4
140.9901 77003.2 107
142.0526 37119.8 51
143.006 8710.9 12
143.0604 17747.9 24
145.0326 3378.9 4
146.0402 9990 13
147.0243 32636.2 45
147.0353 42912.2 59
148.0194 67705.5 94
148.056 10783.4 15
149.0154 7604.3 10
149.0511 6263.1 8
150.0105 25417.1 35
150.0349 20822 29
150.0589 3982.7 5
151.0185 7620.9 10
151.0429 11038.6 15
152.0507 9598 13
153.045 2925.3 4
153.9981 19437.4 27
154.0053 5476.7 7
154.9934 6494.1 9
156.0011 144172 200
156.9608 12907.4 17
156.9851 10326.5 14
156.9963 4476.9 6
158.0168 6460.8 8
158.0839 3038.7 4
159.0555 6026.4 8
160.0432 7860.8 10
161.0399 33055.2 46
161.051 177167.1 246
162.035 24403.1 33
162.0472 5054 7
162.0588 71063.3 98
162.9946 13527.5 18
163.0057 9280.7 12
163.0667 44827.6 62
163.9899 7078.2 9
164.001 11150.3 15
164.0508 24099.2 33
165.0219 2764.9 3
165.0458 2749.1 3
166.0299 53984.2 75
167.0377 5218.3 7
168.0011 228016 317
168.9853 29114.4 40
169.0089 178621.4 248
169.9683 5053.8 7
170.0167 12584.4 17
171.0554 21944.2 30
171.9715 28160.8 39
172.0629 2955.5 4
173.0514 12728.4 17
174.035 9951.4 13
174.9515 7115.8 9
175.0193 18169.4 25
175.0303 88234.6 122
175.0664 11719.3 16
176.038 8262.2 11
176.0505 8546.8 11
176.9669 73857.5 102
177.0215 186060 259
178.0056 7576.6 10
179.0375 6055 8
179.0613 4954.9 6
180.0455 10946.6 15
180.9851 7776.5 10
182.0013 15207.9 21
182.0168 4805.7 6
183.0009 45394.1 63
183.0119 20128.2 28
183.0251 3029.3 4
183.9715 15159.5 21
183.9961 134957.3 187
184.0197 15070.6 20
185.004 25819 35
185.0275 14358.9 20
185.071 6101.9 8
186.0117 36325.2 50
189.0458 72074.7 100
190.0538 393799.7 548
191.0616 97642.7 136
191.9779 32695 45
195.012 27428.8 38
195.0327 11242 15
195.9961 64780.5 90
197.0043 69699.1 97
197.0168 19711.9 27
197.0276 253143.4 352
198.0117 45178 62
198.0355 8690.6 12
198.9826 4036.3 5
199.0194 7973.3 11
199.9911 4624.1 6
201.046 13764.3 19
201.9622 103527.8 144
203.9778 25118.1 34
204.9621 3359.7 4
204.973 7183.1 10
205.0164 41130.6 57
205.0404 3750 5
206.0241 30223.9 42
206.0483 4569.2 6
207.0118 5394.5 7
207.0318 14199.1 19
207.0452 7555.9 10
209.0004 11181.2 15
209.0278 4005.3 5
209.988 5372.8 7
209.999 45540.3 63
210.0115 11015.4 15
210.9955 8417 11
211.007 13393.7 18
211.967 3859.5 5
211.9908 23193.7 32
212.0821 34319.7 47
213.0226 717196.4 999
214.0066 63130.1 87
217.0409 18822.2 26
217.0607 5619.5 7
218.0487 39670 55
218.9646 27317.1 38
219.0564 52012.3 72
219.9727 16351.7 22
223.991 73639.4 102
225.0226 171446.7 238
226.0304 275442.6 383
229.9573 10284.2 14
230.9775 7646.3 10
231.9727 4816.1 6
233.0118 11560 16
233.9882 8663.5 12
234.0191 33213 46
235.027 17383.4 24
237.0226 5307.2 7
239.002 6759.2 9
240.0097 17186 23
240.9935 8738.3 12
241.0175 53764.4 74
242.0021 16288.9 22
242.0254 13064.4 18
245.9758 18239.6 25
246.984 23857.9 33
247.9914 203989.7 284
252.0099 6716.7 9
253.0175 384895.2 536
254.0253 101457 141
255.0333 5831.5 8
256.0172 9968.4 13
260.9993 115913.4 161
263.02 4820.4 6
268.9879 9344.6 13
275.9864 129526.8 180
//
