ACCESSION: MSBNK-LCSB-LU040404
RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 60; 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 9681
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9679
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 5474228.8125
MS$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$SPLASH: splash10-0ufr-0390000000-1fc9a49e16e267f434f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 0.09
62.9632 CClO+ 1 62.9632 -0.47
75.9949 C2H3ClN+ 3 75.9949 0.87
78.0105 C2H5ClN+ 3 78.0105 -0.19
97.0397 C4H5N2O+ 2 97.0396 0.29
115.9898 C4H3ClNO+ 5 115.9898 -0.03
123.024 C7H4FO+ 5 123.0241 -0.45
124.0214 F3H5NO3+ 5 124.0216 -1.29
131.0055 C6H5ClF+ 7 131.0058 -2.46
133.0448 C9H6F+ 5 133.0448 -0.13
134.04 C8H5FN+ 4 134.0401 -0.43
134.0526 C9H7F+ 4 134.0526 -0.11
135.0478 C8H6FN+ 4 135.0479 -0.86
137.0269 C7H4FNO+ 6 137.0271 -1.63
140.9901 C7H3ClF+ 5 140.9902 -0.79
142.0527 C9H6N2+ 6 142.0525 1.22
143.0058 C7H5ClF+ 7 143.0058 -0.43
143.0603 C9H7N2+ 6 143.0604 -0.69
147.0242 C9H4FO+ 9 147.0241 1.02
147.0353 C8H4FN2+ 7 147.0353 -0.15
148.0194 C8H3FNO+ 6 148.0193 0.53
148.0562 C9H7FN+ 6 148.0557 3.57
150.0106 C8H5ClN+ 8 150.0105 0.6
150.0348 C8H5FNO+ 6 150.035 -1.07
151.0184 C8H6ClN+ 8 151.0183 0.61
155.0058 C8H5ClF+ 8 155.0058 -0.19
156.0011 C7H4ClFN+ 10 156.0011 0.14
156.9852 C7H3ClFO+ 8 156.9851 0.48
158.0167 C7H6ClFN+ 10 158.0167 -0.41
158.0838 C10H10N2+ 4 158.0838 -0.37
161.0399 C10H6FO+ 10 161.0397 0.88
161.051 C9H6FN2+ 7 161.051 0.2
162.0352 C9H5FNO+ 10 162.035 1.19
162.0588 C9H7FN2+ 7 162.0588 -0.06
162.9947 C9H4ClO+ 10 162.9945 1.09
163.0427 C9H6FNO+ 10 163.0428 -0.39
163.0664 C9H8FN2+ 6 163.0666 -1.08
163.9897 C8H3ClNO+ 9 163.9898 -0.19
164.0011 Cl2FH11O4+ 9 164.0013 -1.25
164.0506 C9H7FNO+ 8 164.0506 -0.09
166.0298 C8H5FNO2+ 10 166.0299 -0.46
167.0058 C9H5ClF+ 9 167.0058 -0.16
168.0011 C8H4ClFN+ 10 168.0011 0.15
168.9851 C8H3ClFO+ 8 168.9851 0.2
169.0088 C8H5ClFN+ 10 169.0089 -0.47
170.0169 C8H6ClFN+ 10 170.0167 0.9
171.055 C10H7N2O+ 7 171.0553 -1.6
171.9716 C7H4Cl2N+ 7 171.9715 0.12
171.9959 C7H4ClFNO+ 11 171.996 -0.45
173.0512 C10H6FN2+ 7 173.051 1.44
174.0349 C10H5FNO+ 10 174.035 -0.36
175.0193 C7H7ClFNO+ 12 175.0195 -1.17
175.0303 C9H4FN2O+ 11 175.0302 0.46
175.0666 C10H8FN2+ 7 175.0666 0.06
176.0506 C10H7FNO+ 8 176.0506 0.11
176.9669 C7H4Cl2F+ 5 176.9669 -0.04
177.0214 C9H6ClN2+ 10 177.0214 0.18
178.0055 C9H5ClNO+ 10 178.0054 0.23
178.0295 C9H7ClN2+ 10 178.0292 1.48
180.0011 C9H4ClFN+ 11 180.0011 0.33
180.0456 C9H7FNO2+ 10 180.0455 0.57
182.0168 C9H6ClFN+ 12 182.0167 0.45
183.0251 C9H5F2O2+ 11 183.0252 -0.53
183.9715 C8H4Cl2N+ 8 183.9715 -0.27
183.996 C8H4ClFNO+ 12 183.996 0.28
184.0197 C8H6ClFN2+ 11 184.0198 -0.41
185.0276 C8H7ClFN2+ 11 185.0276 0.02
186.0118 C8H6ClFNO+ 11 186.0116 0.81
189.046 C10H6FN2O+ 10 189.0459 0.52
190.0537 C10H7FN2O+ 9 190.0537 0.3
191.0615 C10H8FN2O+ 9 191.0615 0
191.9778 C7H5Cl2FN+ 9 191.9778 0.26
193.0297 C10H6FO3+ 12 193.0295 0.66
194.9883 C9H3ClFNO+ 13 194.9882 0.65
195.0122 C9H5ClFN2+ 12 195.012 1.33
195.0324 C9H6FNO3+ 11 195.0326 -1.24
195.9961 C9H4ClFNO+ 14 195.996 0.75
197.0167 C5H4F3N2O3+ 12 197.0169 -0.7
197.0276 C9H7ClFN2+ 12 197.0276 -0.34
198.0118 C9H6ClFNO+ 14 198.0116 0.95
198.0354 C9H8ClFN2+ 12 198.0355 -0.08
199.0195 C9H7ClFNO+ 14 199.0195 -0.03
199.9671 C8H2ClFO3+ 7 199.9671 0.07
200.0273 C9H8ClFNO+ 14 200.0273 -0.15
201.0461 C11H6FN2O+ 11 201.0459 0.99
201.9622 C8H3Cl2FN+ 8 201.9621 0.41
203.9778 C8H5Cl2FN+ 9 203.9778 0.31
204.9621 C3HClF3N2O3+ 7 204.9622 -0.75
204.9733 C7H4Cl2FN2+ 10 204.973 1.39
205.0164 C10H6ClN2O+ 12 205.0163 0.25
205.0403 C10H6FN2O2+ 10 205.0408 -2.23
206.0242 C10H7ClN2O+ 12 206.0241 0.35
207.0123 C10H5ClFN2+ 12 207.012 1.54
207.0321 C10H8ClN2O+ 12 207.032 0.52
207.0453 C11H8FO3+ 10 207.0452 0.29
208.0199 C10H6ClFN2+ 12 208.0198 0.38
209.0005 C7H9Cl2NO2+ 11 209.0005 0.26
209.9877 C10H4ClFO2+ 11 209.9878 -0.53
209.9991 C9H4ClFN2O+ 14 209.9991 0.04
210.0118 C10H6ClFNO+ 14 210.0116 0.89
210.9958 C10H5ClFO2+ 12 210.9957 0.44
211.9668 C9H2ClFO3+ 9 211.9671 -1.44
211.9908 C9H4ClFNO2+ 12 211.9909 -0.39
212.0271 C10H8ClFNO+ 13 212.0273 -0.72
212.082 C14H12O2+ 4 212.0832 -5.43
213.0226 C9H7ClFN2O+ 14 213.0225 0.33
214.0065 C9H6ClFNO2+ 13 214.0066 -0.27
217.041 C11H6FN2O2+ 10 217.0408 1.2
217.0605 C11H9N2O3+ 6 217.0608 -1.04
218.0487 C11H7FN2O2+ 9 218.0486 0.45
218.9648 C8H4Cl2FNO+ 9 218.9648 -0.23
219.0564 C11H8FN2O2+ 8 219.0564 0.05
219.9725 C8H5Cl2FNO+ 9 219.9727 -0.96
223.0068 C10H5ClFN2O+ 14 223.0069 -0.49
223.991 C10H4ClFNO2+ 12 223.9909 0.31
225.0226 C10H7ClFN2O+ 14 225.0225 0.31
226.0304 C10H8ClFN2O+ 14 226.0304 0.27
229.9569 C9H3Cl2FNO+ 8 229.957 -0.5
230.9775 C10H6Cl2FO+ 11 230.9774 0.31
231.973 C9H5Cl2FNO+ 10 231.9727 1.26
232.9685 C8H2ClF2NO3+ 10 232.9686 -0.54
234.019 C11H7ClN2O2+ 12 234.0191 -0.14
235.0271 C11H8ClN2O2+ 12 235.0269 1.12
237.0224 C11H7ClFN2O+ 15 237.0225 -0.4
237.9942 C10H4ClFN2O2+ 11 237.994 1.07
240.0095 C10H6ClFN2O2+ 12 240.0096 -0.42
240.9936 C10H5ClFNO3+ 12 240.9937 -0.18
241.0175 C10H7ClFN2O2+ 12 241.0175 0.36
242.0016 C10H6ClFNO3+ 11 242.0015 0.41
242.0255 C10H8ClFN2O2+ 12 242.0253 0.83
246.9838 C12HF2O4+ 12 246.9837 0.28
247.9915 C9H7Cl2FN2O+ 13 247.9914 0.25
252.0099 C11H6ClFN2O2+ 12 252.0096 0.94
253.0175 C11H7ClFN2O2+ 12 253.0175 0.23
254.0253 C11H8ClFN2O2+ 12 254.0253 0.07
255.033 C11H9ClFN2O2+ 12 255.0331 -0.57
256.0172 C11H8ClFNO3+ 13 256.0171 0.2
260.9993 C10H8Cl2FN2O+ 11 260.9992 0.2
263.0197 C12H11Cl2F2+ 12 263.02 -1.19
268.988 C11H7Cl2N2O2+ 10 268.9879 0.34
275.9864 C10H7Cl2FN2O2+ 11 275.9863 0.2
276.9941 C10H8Cl2FN2O2+ 11 276.9941 -0.17
285.0236 C12H8ClF2N2O2+ 12 285.0237 -0.46
288.9942 C11H8Cl2FN2O2+ 10 288.9941 0.24
303.0141 C12H7ClF3N2O2+ 11 303.0143 -0.55
304.022 C12H8ClF3N2O2+ 11 304.0221 -0.39
310.996 C11H8Cl2F3N2O+ 8 310.996 -0.24
316.9897 C9H9Cl2F2N2O4+ 9 316.9902 -1.44
318.9848 C12H7Cl2F2N2O2+ 7 318.9847 0.26
325.9834 C11H7Cl2F3N2O2+ 5 325.9831 0.79
334.9994 C12H10Cl2FN2O4+ 5 334.9996 -0.7
338.9908 C12H8Cl2F3N2O2+ 6 338.9909 -0.56
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
58.0287 16620 15
62.9632 26439.3 24
75.9949 7116.3 6
78.0105 20825.5 19
97.0397 8367.9 7
115.9898 7619.7 6
123.024 3486.7 3
124.0214 10588.6 9
131.0055 3262.6 2
133.0448 18076.8 16
134.04 5027.2 4
134.0526 7420.5 6
135.0478 13085.5 12
137.0269 3000.4 2
140.9901 17073.6 15
142.0527 10850.7 9
143.0058 2623.8 2
143.0603 3593.3 3
147.0242 5865 5
147.0353 4318.3 3
148.0194 21990.6 20
148.0562 3232 2
150.0106 4004.5 3
150.0348 3548.1 3
151.0184 4241.5 3
155.0058 7253.3 6
156.0011 72794.1 66
156.9852 7757 7
158.0167 3451.1 3
158.0838 3707.9 3
161.0399 20777.8 19
161.051 98490.2 90
162.0352 8833.7 8
162.0588 23596.2 21
162.9947 3737.4 3
163.0427 7614.9 6
163.0664 13005.5 11
163.9897 3534.6 3
164.0011 3160.1 2
164.0506 11030.5 10
166.0298 25374.7 23
167.0058 5795 5
168.0011 108209.8 99
168.9851 12297.3 11
169.0088 63044.6 57
170.0169 11074.1 10
171.055 5865 5
171.9716 13011 11
171.9959 3721.7 3
173.0512 11063 10
174.0349 5053 4
175.0193 9968.8 9
175.0303 17487.7 16
175.0666 4597.7 4
176.0506 3396.6 3
176.9669 43434.6 39
177.0214 127612.9 117
178.0055 4412 4
178.0295 7013.8 6
180.0011 3693.9 3
180.0456 2889.7 2
182.0168 6437.2 5
183.0251 2972 2
183.9715 7301.6 6
183.996 106650.5 97
184.0197 5845.1 5
185.0276 6432.4 5
186.0118 18685.7 17
189.046 76230 69
190.0537 340426 312
191.0615 44325.2 40
191.9778 27286.5 25
193.0297 23806 21
194.9883 5844.2 5
195.0122 14299.9 13
195.0324 5701.6 5
195.9961 48138 44
197.0167 30466.7 27
197.0276 274169.9 251
198.0118 25516.1 23
198.0354 5916 5
199.0195 5590.5 5
199.9671 9163.9 8
200.0273 6583.5 6
201.0461 26304.5 24
201.9622 85542.4 78
203.9778 51726.5 47
204.9621 3212 2
204.9733 3808.8 3
205.0164 49738.7 45
205.0403 3264.2 2
206.0242 22151.2 20
207.0123 4223.9 3
207.0321 7023.9 6
207.0453 7705.9 7
208.0199 11194.9 10
209.0005 7481.1 6
209.9877 6280.6 5
209.9991 27419.6 25
210.0118 8124.7 7
210.9958 18637.8 17
211.9668 6651.6 6
211.9908 15899.8 14
212.0271 6731.4 6
212.082 47233.5 43
213.0226 150664.4 138
214.0065 38437 35
217.041 9560.5 8
217.0605 2693.2 2
218.0487 43739.9 40
218.9648 9176.7 8
219.0564 54626.1 50
219.9725 25868.9 23
223.0068 2827.8 2
223.991 195460.1 179
225.0226 277568.3 254
226.0304 344055.2 315
229.9569 14407.3 13
230.9775 12449.6 11
231.973 9231.4 8
232.9685 2980.9 2
234.019 64845.7 59
235.0271 20303.4 18
237.0224 11856.9 10
237.9942 4226.6 3
240.0095 11760.1 10
240.9936 27057.6 24
241.0175 53068.7 48
242.0016 41821.8 38
242.0255 7330.3 6
246.9838 14656.9 13
247.9915 166732.5 152
252.0099 9591.8 8
253.0175 1088764.2 999
254.0253 514854 472
255.033 9518.9 8
256.0172 32564.5 29
260.9993 671121.3 615
263.0197 11328.8 10
268.988 79610.2 73
275.9864 473689.8 434
276.9941 50232.8 46
285.0236 9837 9
288.9942 295647.9 271
303.0141 34741.3 31
304.022 49907.6 45
310.996 9196.5 8
316.9897 3845.7 3
318.9848 4529.4 4
325.9834 11715.5 10
334.9994 23759.1 21
338.9908 6493.1 5
//
