ACCESSION: MSBNK-LCSB-LU040406
RECORD_TITLE: Pyraflufen-ethyl; 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 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 9632
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9630
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.455 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8571754.5625
MS$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$SPLASH: splash10-03di-0930000000-c6dee4ebdb2b64c28e06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.42
62.9632 CClO+ 1 62.9632 0.32
75.9949 C2H3ClN+ 3 75.9949 0.26
78.0106 C2H5ClN+ 3 78.0105 0.69
83.0292 C5H4F+ 2 83.0292 0.13
87.9947 C3H3ClN+ 3 87.9949 -2.04
97.0397 C4H5N2O+ 2 97.0396 0.29
100.0181 C7H2N+ 2 100.0182 -0.28
107.0292 C7H4F+ 2 107.0292 0.1
108.0244 C6H3FN+ 3 108.0244 -0.33
109.0449 C7H6F+ 3 109.0448 0.59
111.0241 C6H4FO+ 5 111.0241 -0.09
114.034 C8H4N+ 3 114.0338 1.9
115.0543 C9H7+ 4 115.0542 0.97
115.9898 C4H3ClNO+ 5 115.9898 0.23
116.9901 C5H3ClF+ 3 116.9902 -0.5
119.0294 C8H4F+ 3 119.0292 2.34
120.037 C8H5F+ 3 120.037 0.01
121.0323 C7H4FN+ 4 121.0322 0.5
121.0447 C8H6F+ 3 121.0448 -0.97
122.04 C7H5FN+ 4 122.0401 -0.65
122.9996 C7H4Cl+ 5 122.9996 0.15
123.024 C7H4FO+ 5 123.0241 -0.32
123.0353 C6H4FN2+ 5 123.0353 0.03
124.0215 F3H5NO3+ 5 124.0216 -0.73
129.998 C6H4ClF+ 5 129.998 -0.27
132.0245 C8H3FN+ 4 132.0244 0.44
133.0324 C8H4FN+ 4 133.0322 1.61
133.0449 C9H6F+ 5 133.0448 0.44
134.0401 C8H5FN+ 4 134.0401 0.14
134.0525 C9H7F+ 4 134.0526 -1.02
135.0479 C8H6FN+ 4 135.0479 0.16
136.0557 C8H7FN+ 4 136.0557 0.18
137.0272 C7H4FNO+ 5 137.0271 0.71
137.051 C7H6FN2+ 4 137.051 0.22
140.9902 C7H3ClF+ 4 140.9902 -0.04
142.0526 C9H6N2+ 5 142.0525 0.15
143.006 C7H5ClF+ 6 143.0058 0.96
143.0605 C9H7N2+ 5 143.0604 0.59
145.0324 C9H4FN+ 7 145.0322 0.95
146.0402 C9H5FN+ 7 146.0401 1.07
147.0353 C8H4FN2+ 7 147.0353 -0.25
148.0194 C8H3FNO+ 6 148.0193 0.53
148.0556 C9H7FN+ 6 148.0557 -0.76
149.0152 C9H6Cl+ 9 149.0153 -0.15
149.0511 C8H6FN2+ 5 149.051 0.82
150.0106 C8H5ClN+ 8 150.0105 0.6
150.035 C8H5FNO+ 6 150.035 0.05
150.0587 C8H7FN2+ 5 150.0588 -0.8
151.0184 C8H6ClN+ 8 151.0183 0.51
151.0428 C8H6FNO+ 6 151.0428 0.07
152.0507 C8H7FNO+ 7 152.0506 0.39
153.0447 C10H5N2+ 6 153.0447 -0.18
153.998 C8H4ClF+ 6 153.998 -0.22
154.0053 C7H5ClNO+ 8 154.0054 -0.87
154.9933 C7H3ClFN+ 9 154.9933 0.51
155.0057 C8H5ClF+ 7 155.0058 -1.08
156.0011 C7H4ClFN+ 10 156.0011 0.04
156.9606 C7H3Cl2+ 4 156.9606 0.03
156.9852 C7H3ClFO+ 8 156.9851 0.39
156.9964 C6H3ClFN2+ 9 156.9963 0.37
158.0166 C7H6ClFN+ 9 158.0167 -0.6
159.0553 C9H7N2O+ 6 159.0553 -0.11
160.0432 C9H5FN2+ 8 160.0431 0.56
161.051 C9H6FN2+ 7 161.051 0.2
162.0349 C9H5FNO+ 10 162.035 -0.41
162.0471 C10H7FO+ 9 162.0475 -2.87
162.0588 C9H7FN2+ 7 162.0588 -0.06
162.9945 C9H4ClO+ 10 162.9945 -0.13
163.0058 C8H4ClN2+ 9 163.0058 0.13
163.043 C9H6FNO+ 10 163.0428 1.02
163.0666 C9H8FN2+ 7 163.0666 0.23
163.99 C8H3ClNO+ 9 163.9898 1.12
164.0009 Cl2FH11O4+ 8 164.0013 -2.36
164.0506 C9H7FNO+ 8 164.0506 -0.18
165.0219 C8H4FNO2+ 9 165.0221 -1.03
165.046 C8H6FN2O+ 8 165.0459 0.87
166.03 C8H5FNO2+ 10 166.0299 0.46
167.0059 C9H5ClF+ 9 167.0058 0.39
167.0374 C8H6FNO2+ 8 167.0377 -1.62
168.0011 C8H4ClFN+ 10 168.0011 0.24
169.0089 C8H5ClFN+ 10 169.0089 0.16
169.9686 C8H4Cl2+ 6 169.9685 0.69
170.0166 C8H6ClFN+ 10 170.0167 -0.72
171.0554 C10H7N2O+ 6 171.0553 0.46
171.9715 C7H4Cl2N+ 7 171.9715 -0.33
171.9958 C7H4ClFNO+ 12 171.996 -0.98
172.0629 C10H8N2O+ 7 172.0631 -1.13
173.0512 C10H6FN2+ 7 173.051 1.53
174.0351 C10H5FNO+ 10 174.035 0.87
174.9512 C7H2Cl2F+ 3 174.9512 -0.25
175.0303 C9H4FN2O+ 11 175.0302 0.29
176.0383 C9H5FN2O+ 10 176.038 1.52
176.0503 C10H7FNO+ 10 176.0506 -1.53
176.9669 C7H4Cl2F+ 5 176.9669 0.04
177.0214 C9H6ClN2+ 10 177.0214 0.18
178.0056 C9H5ClNO+ 11 178.0054 1
178.0292 C9H7ClN2+ 11 178.0292 -0.06
179.0375 C9H6FNO2+ 12 179.0377 -1.32
179.0614 C9H8FN2O+ 9 179.0615 -0.5
180.0013 C9H4ClFN+ 12 180.0011 1.01
180.0454 C9H7FNO2+ 10 180.0455 -0.96
180.9853 C9H3ClFO+ 10 180.9851 0.88
182.0016 C5H6ClFNO3+ 10 182.0015 0.77
182.0168 C9H6ClFN+ 12 182.0167 0.53
183.0008 C9H5ClFO+ 12 183.0007 0.5
183.0119 C8H5ClFN2+ 11 183.012 -0.19
183.9713 C8H4Cl2N+ 8 183.9715 -1.02
183.9961 C8H4ClFNO+ 11 183.996 0.45
184.02 C8H6ClFN2+ 10 184.0198 0.91
185.0039 C8H5ClFNO+ 12 185.0038 0.38
185.0276 C8H7ClFN2+ 11 185.0276 -0.31
185.071 C11H9N2O+ 6 185.0709 0.41
186.0118 C8H6ClFNO+ 11 186.0116 0.89
189.0459 C10H6FN2O+ 10 189.0459 0.11
190.0538 C10H7FN2O+ 9 190.0537 0.46
191.0616 C10H8FN2O+ 9 191.0615 0.56
191.9777 C7H5Cl2FN+ 9 191.9778 -0.14
193.0297 C10H6FO3+ 12 193.0295 0.82
194.9882 C9H3ClFNO+ 13 194.9882 0.1
195.0119 C9H5ClFN2+ 12 195.012 -0.32
195.0327 C9H6FNO3+ 11 195.0326 0.56
195.9962 C9H4ClFNO+ 14 195.996 1.14
197.0041 C6H8Cl2FN2+ 13 197.0043 -1
197.0167 C5H4F3N2O3+ 12 197.0169 -0.78
197.0275 C9H7ClFN2+ 12 197.0276 -0.57
198.0116 C9H6ClFNO+ 14 198.0116 -0.28
198.9828 C11FO3+ 10 198.9826 1.08
199.0195 C9H7ClFNO+ 14 199.0195 0.05
199.967 C8H2ClFO3+ 7 199.9671 -0.54
199.9911 C8H4ClFNO2+ 11 199.9909 0.73
200.0273 C9H8ClFNO+ 14 200.0273 -0.15
201.9622 C8H3Cl2FN+ 8 201.9621 0.48
203.978 C8H5Cl2FN+ 9 203.9778 1.13
205.0166 C10H6ClN2O+ 11 205.0163 1.14
205.0408 C10H6FN2O2+ 10 205.0408 0
206.0244 C10H7ClN2O+ 12 206.0241 1.31
206.0485 C10H7FN2O2+ 9 206.0486 -0.42
207.012 C10H5ClFN2+ 12 207.012 0.14
209.0277 C10H7ClFN2+ 12 209.0276 0.48
209.9993 C9H4ClFN2O+ 15 209.9991 1.13
211.0068 C9H5ClFN2O+ 14 211.0069 -0.37
211.9908 C9H4ClFNO2+ 12 211.9909 -0.61
212.0271 C10H8ClFNO+ 14 212.0273 -0.93
212.0819 C12H11F3+ 4 212.0807 5.45
213.0226 C9H7ClFN2O+ 14 213.0225 0.18
214.0064 C9H6ClFNO2+ 14 214.0066 -0.91
217.0409 C11H6FN2O2+ 10 217.0408 0.57
217.0605 C11H9N2O3+ 6 217.0608 -1.32
218.0487 C11H7FN2O2+ 9 218.0486 0.38
218.9648 C8H4Cl2FNO+ 9 218.9648 -0.43
219.0562 C11H8FN2O2+ 9 219.0564 -0.92
219.9727 C8H5Cl2FNO+ 9 219.9727 0.01
223.0067 C10H5ClFN2O+ 14 223.0069 -0.69
225.0225 C10H7ClFN2O+ 15 225.0225 -0.16
226.0304 C10H8ClFN2O+ 14 226.0304 0.33
229.9573 C9H3Cl2FNO+ 8 229.957 1.36
232.9683 C8H2ClF2NO3+ 10 232.9686 -1.39
233.0118 C11H4FNO4+ 12 233.0119 -0.56
234.0191 C11H7ClN2O2+ 12 234.0191 0.05
237.0225 C11H7ClFN2O+ 15 237.0225 -0.34
237.994 C10H4ClFN2O2+ 12 237.994 0.04
239.0016 C10H5ClFN2O2+ 12 239.0018 -0.96
240.0097 C10H6ClFN2O2+ 12 240.0096 0.22
241.0173 C10H7ClFN2O2+ 12 241.0175 -0.65
242.0022 C7H9Cl2FN2O2+ 11 242.002 1.17
242.0255 C10H8ClFN2O2+ 12 242.0253 0.95
245.9757 C9H5Cl2FN2O+ 11 245.9757 -0.05
246.9839 C12HF2O4+ 12 246.9837 0.47
253.0175 C11H7ClFN2O2+ 12 253.0175 0.29
254.0256 C11H8ClFN2O2+ 12 254.0253 1.21
260.9992 C10H8Cl2FN2O+ 11 260.9992 -0.16
275.9864 C10H7Cl2FN2O2+ 10 275.9863 0.31
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
58.0288 69534.8 67
62.9632 37500.7 36
75.9949 13181.5 12
78.0106 27892.1 26
83.0292 16176.2 15
87.9947 7293 7
97.0397 20528.1 19
100.0181 24076 23
107.0292 70137.7 67
108.0244 7830.4 7
109.0449 9374.5 9
111.0241 7260.9 7
114.034 21291.6 20
115.0543 15189.3 14
115.9898 37222 35
116.9901 23076.7 22
119.0294 3308.4 3
120.037 30250.5 29
121.0323 38247 36
121.0447 7513 7
122.04 49130.6 47
122.9996 51211.4 49
123.024 9986.8 9
123.0353 10339.4 9
124.0215 3086.8 2
129.998 7583.1 7
132.0245 37830.2 36
133.0324 21915.9 21
133.0449 94384.9 91
134.0401 119298.6 115
134.0525 20575.9 19
135.0479 125201.6 120
136.0557 22808.3 21
137.0272 4257.7 4
137.051 4299.2 4
140.9902 232059.2 223
142.0526 56485.1 54
143.006 24704.2 23
143.0605 32262.4 31
145.0324 3299.9 3
146.0402 22471.4 21
147.0353 142563.2 137
148.0194 83774.6 80
148.0556 12495.1 12
149.0152 9184 8
149.0511 17107.5 16
150.0106 37957.1 36
150.035 28869 27
150.0587 7066.9 6
151.0184 15377.6 14
151.0428 34931.4 33
152.0507 35502.8 34
153.0447 4853.9 4
153.998 57839.4 55
154.0053 15462.9 14
154.9933 15335.8 14
155.0057 37901.3 36
156.0011 213633.9 206
156.9606 23226.9 22
156.9852 17753.2 17
156.9964 22406.1 21
158.0166 5825.6 5
159.0553 6728.4 6
160.0432 30954.2 29
161.051 147723.3 142
162.0349 35930.8 34
162.0471 5892.7 5
162.0588 73506.4 70
162.9945 25542 24
163.0058 25702.1 24
163.043 14186.2 13
163.0666 55747 53
163.99 6947.2 6
164.0009 28202.6 27
164.0506 23883.8 23
165.0219 5351.2 5
165.046 4972.7 4
166.03 31166.3 30
167.0059 30672.3 29
167.0374 8508.2 8
168.0011 292489.4 282
169.0089 258653 249
169.9686 3994.2 3
170.0166 17081.7 16
171.0554 28102.9 27
171.9715 24817.9 23
171.9958 15267.4 14
172.0629 3190.1 3
173.0512 15778.5 15
174.0351 15286.2 14
174.9512 15624 15
175.0303 166512.9 160
176.0383 20798.7 20
176.0503 5035.9 4
176.9669 65690.5 63
177.0214 121503.6 117
178.0056 10262.9 9
178.0292 13307 12
179.0375 8220.8 7
179.0614 3714.3 3
180.0013 22506.5 21
180.0454 18131.7 17
180.9853 9528.9 9
182.0016 10091.2 9
182.0168 7474.2 7
183.0008 35904.8 34
183.0119 25887.6 24
183.9713 11641.4 11
183.9961 87685.4 84
184.02 18177 17
185.0039 47909.4 46
185.0276 14413.6 13
185.071 7226.1 6
186.0118 36319 35
189.0459 38463.4 37
190.0538 153158.3 147
191.0616 75374.1 72
191.9777 20964.9 20
193.0297 31566.1 30
194.9882 20408.8 19
195.0119 19828.4 19
195.0327 3521.6 3
195.9962 46036.9 44
197.0041 37547.4 36
197.0167 8062.5 7
197.0275 99270.4 95
198.0116 31425.8 30
198.9828 2557.5 2
199.0195 8066.4 7
199.967 3391.4 3
199.9911 3981.9 3
200.0273 14534.8 14
201.9622 71666.3 69
203.978 7064.7 6
205.0166 19124.1 18
205.0408 4359.5 4
206.0244 20430.3 19
206.0485 6649.5 6
207.012 5922.1 5
209.0277 5859.8 5
209.9993 34274.9 33
211.0068 13492.9 13
211.9908 7677.5 7
212.0271 2781.5 2
212.0819 14383.6 13
213.0226 1035914.4 999
214.0064 41094.5 39
217.0409 19852.7 19
217.0605 5018.3 4
218.0487 17462.8 16
218.9648 14390.6 13
219.0562 15977.3 15
219.9727 7261.1 7
223.0067 4663.3 4
225.0225 90046.5 86
226.0304 106501.1 102
229.9573 2898.8 2
232.9683 18412.3 17
233.0118 3739.9 3
234.0191 7985.5 7
237.0225 3391.2 3
237.994 8775 8
239.0016 6405.6 6
240.0097 5732.8 5
241.0173 16846.8 16
242.0022 5869.8 5
242.0255 9157.2 8
245.9757 6903.4 6
246.9839 16252.6 15
253.0175 97587.2 94
254.0256 5440.5 5
260.9992 7976.4 7
275.9864 10176.7 9
//
