ACCESSION: MSBNK-LCSB-LU018504
RECORD_TITLE: Flufenpyr-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 185
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9348
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9345
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flufenpyr-ethyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClF4N2O4
CH$EXACT_MASS: 408.0500
CH$SMILES: CCOC(=O)COC1=CC(N2N=CC(=C(C)C2=O)C(F)(F)F)=C(F)C=C1Cl
CH$IUPAC: InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3
CH$LINK: CAS
188489-07-8
CH$LINK: PUBCHEM
CID:3083546
CH$LINK: INCHIKEY
DNUAYCRATWAJQE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2340733
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 18.118 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 409.0573
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7027436
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: splash10-05g3-0491000000-a0dba5af002a6caae270
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 2 55.0178 -1.53
57.0134 C3H2F+ 1 57.0135 -2.14
59.0491 C3H7O+ 2 59.0491 -1.04
62.9631 CClO+ 1 62.9632 -1.51
63.0229 C5H3+ 1 63.0229 -0.72
64.0181 C4H2N+ 1 64.0182 -0.67
66.0148 CH2F2N+ 1 66.015 -3.31
70.0285 C3H4NO+ 2 70.0287 -3.34
71.0291 C4H4F+ 1 71.0292 -1.45
72.9838 C3H2Cl+ 1 72.984 -1.86
74.015 C6H2+ 1 74.0151 -1.7
75.0041 C3HF2+ 1 75.0041 -0.17
77.0197 C3H3F2+ 1 77.0197 -0.67
79.0177 C5H3O+ 2 79.0178 -1.43
82.0287 C4H4NO+ 3 82.0287 -0.35
83.0291 C5H4F+ 2 83.0292 -0.09
84.984 C4H2Cl+ 2 84.984 0.04
86.9631 C3ClO+ 2 86.9632 -1.22
89.0197 C4H3F2+ 2 89.0197 -0.4
90.9745 C3HClF+ 2 90.9745 -0.71
96.0243 C5H3FN+ 2 96.0244 -0.67
96.9838 C5H2Cl+ 2 96.984 -1.85
98.9996 C5H4Cl+ 4 98.9996 -0.12
99.0239 C5H4FO+ 4 99.0241 -1.71
101.0197 C5H3F2+ 2 101.0197 -0.04
104.0305 C4H4F2N+ 2 104.0306 -1.35
104.9902 C4H3ClF+ 2 104.9902 0.19
106.0286 C6H4NO+ 4 106.0287 -0.86
107.0102 C4H2F3+ 4 107.0103 -1.37
108.0244 C6H3FN+ 3 108.0244 -0.01
108.9839 C6H2Cl+ 2 108.984 -0.15
109.0321 C6H4FN+ 3 109.0322 -0.88
110.0401 C6H5FN+ 4 110.0401 0.35
111.0241 C6H4FO+ 5 111.0241 -0.11
111.0479 C6H6FN+ 4 111.0479 -0.03
112.0319 C6H5FO+ 5 112.0319 -0.21
112.9789 C5H2ClO+ 3 112.9789 0.23
113.0396 C6H6FO+ 4 113.0397 -0.91
114.015 C5H2F2N+ 2 114.015 -0.05
114.0349 C5H5FNO+ 4 114.035 -0.9
116.0306 C5H4F2N+ 2 116.0306 -0.23
116.9901 C5H3ClF+ 3 116.9902 -0.29
119.0302 C5H5F2O+ 4 119.0303 -0.88
121.026 C5H4F3+ 4 121.026 -0.05
122.0213 C4H3F3N+ 3 122.0212 0.7
122.04 C7H5FN+ 4 122.0401 -0.35
123.0352 C6H4FN2+ 3 123.0353 -0.47
123.9949 C6H3ClN+ 6 123.9949 0.58
124.0191 C6H3FNO+ 5 124.0193 -1.37
124.0369 C4H5F3N+ 3 124.0369 0.58
126.035 C6H5FNO+ 5 126.035 0.23
126.9946 C6H4ClO+ 5 126.9945 0.52
128.0305 C6H4F2N+ 4 128.0306 -0.69
128.0498 C9H6N+ 6 128.0495 2.89
128.9901 C6H3ClF+ 3 128.9902 -0.45
129.0346 C6H6FO2+ 6 129.0346 -0.36
129.9979 C6H4ClF+ 4 129.998 -0.54
130.9933 C5H3ClFN+ 5 130.9933 -0.02
132.001 C5H4ClFN+ 6 132.0011 -0.46
132.0255 C5H4F2NO+ 4 132.0255 -0.5
132.985 C5H3ClFO+ 4 132.9851 -0.61
133.0457 C6H7F2O+ 6 133.0459 -1.64
134.0211 C5H3F3N+ 3 134.0212 -0.8
134.04 C8H5FN+ 4 134.0401 -0.68
135.029 C5H4F3N+ 3 135.029 -0.43
135.0477 C8H6FN+ 5 135.0479 -1.44
136.0192 C7H3FNO+ 5 136.0193 -0.78
136.0367 C5H5F3N+ 3 136.0369 -0.85
136.0428 C7H5FN2+ 4 136.0431 -2.28
137.0273 C7H4FNO+ 5 137.0271 0.92
138.0349 C7H5FNO+ 5 138.035 -0.17
139.0302 C6H4FN2O+ 5 139.0302 -0.12
140.0505 C7H7FNO+ 6 140.0506 -0.67
141.0259 C6H3F2N2+ 4 141.0259 -0.2
142.0052 C6H5ClNO+ 7 142.0054 -1.27
143.0058 C7H5ClF+ 5 143.0058 -0.21
143.0501 C7H8FO2+ 7 143.0503 -1.19
144.0011 C6H4ClFN+ 7 144.0011 -0.06
144.0255 C6H4F2NO+ 5 144.0255 -0.1
144.9851 C6H3ClFO+ 4 144.9851 0.21
145.0098 C6H3F2O2+ 7 145.0096 1.65
145.9929 C6H4ClFO+ 5 145.9929 -0.19
146.0163 C9H3FO+ 6 146.0162 0.39
146.0524 C10H7F+ 5 146.0526 -1.76
147.0008 C6H5ClFO+ 6 147.0007 0.15
147.035 C8H4FN2+ 5 147.0353 -1.79
148.0192 C8H3FNO+ 6 148.0193 -0.48
148.0307 C12H4+ 7 148.0308 -0.51
148.0368 C6H5F3N+ 6 148.0369 -0.54
148.0558 C9H7FN+ 6 148.0557 0.49
150.0349 C8H5FNO+ 6 150.035 -0.43
151.0359 C9H5F2+ 6 151.0354 3.39
151.0426 C8H6FNO+ 6 151.0428 -1.12
151.9897 C7H3ClNO+ 7 151.9898 -0.6
153.0448 C10H5N2+ 7 153.0447 0.34
154.0053 C7H5ClNO+ 7 154.0054 -0.65
155.0602 C10H7N2+ 6 155.0604 -0.81
156.001 C7H4ClFN+ 7 156.0011 -0.52
156.0209 C2H7ClF4N+ 7 156.0198 6.96
156.9851 C7H3ClFO+ 5 156.9851 -0.17
156.9962 C6H3ClFN2+ 6 156.9963 -0.67
158.0402 C10H5FN+ 7 158.0401 0.93
159.0007 C7H5ClFO+ 7 159.0007 -0.32
159.0477 C10H6FN+ 6 159.0479 -1.17
161.051 C9H6FN2+ 7 161.051 0.52
162.0349 C9H5FNO+ 8 162.035 -0.56
163.0237 C6H4F3NO+ 7 163.0239 -1.57
164.0009 C4H5ClF4+ 7 164.001 -0.7
164.0316 C6H5F3NO+ 6 164.0318 -1.08
164.0504 C9H7FNO+ 7 164.0506 -1.07
166.0293 C8H7ClN2+ 8 166.0292 0.32
167.0057 C9H5ClF+ 7 167.0058 -0.76
168.0009 C8H4ClFN+ 9 168.0011 -1.35
169.009 C8H5ClFN+ 8 169.0089 0.39
169.0259 C9H4F3+ 8 169.026 -0.49
170.0166 C8H6ClFN+ 8 170.0167 -0.58
170.9883 C7H3ClFNO+ 7 170.9882 0.47
171.9959 C7H4ClFNO+ 8 171.996 -0.31
172.0371 C4H11ClNO4+ 7 172.0371 -0.09
172.9801 C7H3ClFO2+ 6 172.98 0.28
173.0038 C7H5ClFNO+ 8 173.0038 -0.02
173.051 C10H6FN2+ 7 173.051 0.35
174.0116 C7H6ClFNO+ 9 174.0116 -0.52
174.0588 C10H7FN2+ 7 174.0588 0.19
175.0427 C10H6FNO+ 9 175.0428 -0.62
175.0665 C10H8FN2+ 8 175.0666 -0.4
176.0308 C4H7F3O4+ 8 176.0291 9.94
176.0506 C10H7FNO+ 8 176.0506 0.09
177.0385 C10H5F2N+ 7 177.0385 0.19
177.0582 C10H8FNO+ 9 177.0584 -1.17
178.0057 C9H5ClNO+ 8 178.0054 1.42
179.0427 C6H6F3N2O+ 8 179.0427 -0.08
182.0164 C6H5F3O3+ 9 182.0185 -11.43
183.0553 C11H7N2O+ 9 183.0553 -0.02
183.9961 C8H4ClFNO+ 8 183.996 0.55
184.0435 C11H5FN2+ 8 184.0431 1.81
185.0039 C8H5ClFNO+ 9 185.0038 0.5
186.0588 C11H7FN2+ 8 186.0588 0.13
187.0304 C10H4FN2O+ 9 187.0302 1.09
189.0215 C10H6ClN2+ 9 189.0214 0.28
190.0292 C10H7ClN2+ 9 190.0292 -0.34
192.0012 C10H4ClFN+ 10 192.0011 0.61
192.0254 C10H4F2NO+ 9 192.0255 -0.69
195.0419 C7H12ClO4+ 9 195.0419 0.44
196.0368 C10H5F3N+ 9 196.0369 -0.49
196.9911 C8H3ClFN2O+ 8 196.9912 -0.83
197.999 C8H4ClFN2O+ 10 197.9991 -0.11
198.0115 C9H6ClFNO+ 10 198.0116 -0.97
199.007 C8H5ClFN2O+ 9 199.0069 0.38
199.9909 C8H4ClFNO2+ 9 199.9909 -0.17
200.0147 C8H6ClFN2O+ 10 200.0147 -0.05
201.0458 C11H6FN2O+ 10 201.0459 -0.13
202.0537 C11H7FN2O+ 10 202.0537 0.05
203.0426 C8H6F3N2O+ 8 203.0427 -0.45
203.0615 C11H8FN2O+ 10 203.0615 -0.3
204.0493 C11H6F2N2+ 9 204.0494 -0.13
205.0334 C11H5F2NO+ 10 205.0334 0
205.0575 C11H7F2N2+ 9 205.0572 1.76
207.0119 C10H5ClFN2+ 11 207.012 -0.34
208.0196 C13H3FNO+ 10 208.0193 1.15
209.0034 C13H2FO2+ 10 209.0033 0.47
210.0131 C7H7ClF2NO2+ 11 210.0128 1.53
210.0353 C10H8ClFN2+ 11 210.0355 -0.98
211.0197 C10H7ClFNO+ 11 211.0195 0.96
212.0071 C10H5ClF2N+ 9 212.0073 -0.82
212.0377 C12H5FN2O+ 10 212.038 -1.77
213.0455 C12H6FN2O+ 10 213.0459 -1.51
214.0477 C7H10ClF3N2+ 10 214.0479 -1.06
215.0017 C8H5ClFN2O2+ 10 215.0018 -0.73
215.0482 C11H7N2O3+ 11 215.0451 14.43
216.0431 C10H6F4N+ 10 216.0431 0.19
217.0156 C14H3NO2+ 10 217.0158 -1.1
217.9979 C9H4ClF3N+ 10 217.9979 0.17
218.024 C11H7ClN2O+ 10 218.0241 -0.85
219.0122 C11H5ClFN2+ 10 219.012 1.19
219.9959 C11H4ClFNO+ 9 219.996 -0.42
220.0198 C11H6ClFN2+ 10 220.0198 0.1
220.038 C9H6F4NO+ 10 220.038 -0.14
221.0517 C11H7F2N2O+ 10 221.0521 -1.89
222.0116 C11H6ClFNO+ 9 222.0116 -0.23
222.0401 C7H11ClN2O4+ 10 222.0402 -0.18
223.0069 C10H5ClFN2O+ 10 223.0069 -0.18
223.0477 C11H6F3N2+ 11 223.0478 -0.05
223.9907 C10H4ClFNO2+ 9 223.9909 -0.95
224.0322 C8H8ClF3N2+ 11 224.0323 -0.26
224.0555 C11H7F3N2+ 11 224.0556 -0.16
225.0394 C11H6F3NO+ 11 225.0396 -0.85
225.0629 C11H8F3N2+ 11 225.0634 -2.16
225.9864 C10H3ClF2NO+ 8 225.9866 -0.55
226.0272 C11H4F4N+ 11 226.0274 -1.03
227.0332 C5H10ClF4NO2+ 11 227.0331 0.73
229.0388 C6H11ClFN2O4+ 11 229.0386 0.84
230.0214 C9H9ClNO4+ 11 230.0215 -0.38
231.056 C9H12ClF4+ 12 231.0558 0.6
232.0135 C10H6ClF3N+ 11 232.0135 -0.19
232.0441 C12H6F2N2O+ 11 232.0443 -0.86
233.0522 C12H7F2N2O+ 12 233.0521 0.55
236.0152 C11H4F2NO3+ 11 236.0154 -0.56
237.0225 C11H7ClFN2O+ 11 237.0225 -0.14
238.0303 C11H8ClFN2O+ 11 238.0304 -0.25
239.0182 C11H6ClF2N2+ 10 239.0182 -0.04
240.0021 C11H5ClF2NO+ 9 240.0022 -0.31
241.0383 C11H5F4N2+ 11 241.0383 -0.21
241.9979 C11H4ClF3N+ 11 241.9979 -0.02
243.054 C11H7F4N2+ 12 243.054 0.02
244.0388 C8H9ClF4N2+ 12 244.0385 1.2
244.0617 C11H8F4N2+ 11 244.0618 -0.52
245.0091 C10H3F4NO2+ 12 245.0094 -1.24
246.0174 C10H4F4NO2+ 11 246.0173 0.52
247.007 C12H5ClFN2O+ 11 247.0069 0.4
251.0426 C12H6F3N2O+ 12 251.0427 -0.16
252.0504 C12H7F3N2O+ 13 252.0505 -0.26
253.0582 C12H8F3N2O+ 13 253.0583 -0.66
254.0051 C11H5ClF2N2O+ 10 254.0053 -0.94
254.0458 C12H6F4N2+ 11 254.0462 -1.25
257.0093 C11H3F4NO2+ 11 257.0094 -0.64
257.0331 C11H5F4N2O+ 13 257.0333 -0.66
259.0242 C11H7ClF3N2+ 12 259.0244 -0.77
260.0083 C11H6ClF3NO+ 11 260.0085 -0.43
262.0045 C11H5ClF4N+ 10 262.0041 1.58
264.9911 C10H4ClF4NO+ 10 264.9912 -0.36
265.9991 C10H5ClF4NO+ 10 265.999 0.18
266.025 C15H5FNO3+ 11 266.0248 0.71
267.0131 C12H6ClF2N2O+ 11 267.0131 -0.13
269.0533 C12H8F3N2O2+ 10 269.0532 0.4
269.9928 C12H4ClF3NO+ 10 269.9928 -0.12
270.0408 C12H6F4N2O+ 12 270.0411 -0.9
271.0488 C12H7F4N2O+ 12 271.0489 -0.25
271.9959 C11H4ClF3N2O+ 11 271.9959 0.15
272.0567 C12H8F4N2O+ 12 272.0567 -0.18
273.0035 C11H5ClF3N2O+ 11 273.0037 -0.78
279.031 C11H8ClF4N2+ 11 279.0307 1.2
280.0151 C11H7ClF4NO+ 8 280.0147 1.62
284.0405 C12H7F3N2O3+ 7 284.0403 0.72
286.0115 C12H6ClF3N2O+ 10 286.0115 -0.04
287.0193 C12H7ClF3N2O+ 11 287.0194 -0.07
289.999 C12H5ClF4NO+ 7 289.999 -0.06
291.0305 C12H8ClF4N2+ 10 291.0307 -0.64
292.002 C11H5ClF4N2O+ 10 292.0021 -0.43
299.0438 C13H7F4N2O2+ 10 299.0438 -0.05
303.0145 C12H7ClF3N2O2+ 8 303.0143 0.92
305.0102 C12H6ClF4N2O+ 7 305.0099 0.94
305.029 C15H8ClF2N2O+ 9 305.0288 0.59
307.0255 C12H8ClF4N2O+ 8 307.0256 -0.13
313.0598 C16H13ClF3O+ 7 313.0602 -1.05
315.0142 C13H7ClF3N2O2+ 8 315.0143 -0.09
317.0102 C13H6ClF4N2O+ 8 317.0099 0.7
318.0187 C13H7ClF4N2O+ 7 318.0178 2.87
335.0206 C13H8ClF4N2O2+ 5 335.0205 0.39
PK$NUM_PEAK: 249
PK$PEAK: m/z int. rel.int.
55.0178 4833.3 5
57.0134 7273.7 8
59.0491 16537.9 18
62.9631 9173.9 10
63.0229 3305.9 3
64.0181 6898.8 7
66.0148 3242.2 3
70.0285 3262.2 3
71.0291 21191.9 23
72.9838 13101.4 14
74.015 5249.2 5
75.0041 15236 16
77.0197 9206.6 10
79.0177 4257.1 4
82.0287 5692 6
83.0291 42367 47
84.984 18927.1 21
86.9631 4098.6 4
89.0197 63112.2 70
90.9745 3730.7 4
96.0243 3970.2 4
96.9838 7634 8
98.9996 68344.6 76
99.0239 10190.7 11
101.0197 86828 96
104.0305 23231.3 25
104.9902 9905.7 11
106.0286 5325.7 5
107.0102 3676.4 4
108.0244 36102.7 40
108.9839 23325.9 25
109.0321 24207.5 26
110.0401 3174.9 3
111.0241 27689.5 30
111.0479 3297.1 3
112.0319 8569 9
112.9789 2852.3 3
113.0396 4713.3 5
114.015 28898.7 32
114.0349 6277.6 6
116.0306 102983.7 114
116.9901 153906 171
119.0302 11691.9 13
121.026 103662.7 115
122.0213 18116.1 20
122.04 14476.3 16
123.0352 5638.5 6
123.9949 51418.3 57
124.0191 3087.6 3
124.0369 10565.6 11
126.035 59593.6 66
126.9946 24142.2 26
128.0305 3092.5 3
128.0498 2816.3 3
128.9901 124268.8 138
129.0346 6627.9 7
129.9979 9239.8 10
130.9933 4949.8 5
132.001 6114.3 6
132.0255 20014.1 22
132.985 5202.3 5
133.0457 3719.8 4
134.0211 39861.5 44
134.04 3075.8 3
135.029 11675.7 13
135.0477 5243 5
136.0192 11216.9 12
136.0367 35215.3 39
136.0428 8036.9 8
137.0273 7559.6 8
138.0349 10743.8 11
139.0302 5868.6 6
140.0505 8276.7 9
141.0259 10062.1 11
142.0052 17160.4 19
143.0058 7857.7 8
143.0501 3301 3
144.0011 316187.8 352
144.0255 29897.4 33
144.9851 32828.5 36
145.0098 18799.6 20
145.9929 5485.1 6
146.0163 3338.7 3
146.0524 16605.1 18
147.0008 27977.6 31
147.035 22148.1 24
148.0192 3640.7 4
148.0307 5860.8 6
148.0368 16065.5 17
148.0558 13434.7 14
150.0349 27985 31
151.0359 5270.8 5
151.0426 40586.5 45
151.9897 9046.7 10
153.0448 2880.8 3
154.0053 9529.4 10
155.0602 47084.1 52
156.001 36384.4 40
156.0209 3559.8 3
156.9851 205891.5 229
156.9962 239944.4 267
158.0402 3854.8 4
159.0007 4018.2 4
159.0477 4548.7 5
161.051 3085.4 3
162.0349 15904.5 17
163.0237 5218.1 5
164.0009 7853.2 8
164.0316 36032.1 40
164.0504 5925.3 6
166.0293 4834.9 5
167.0057 10029.8 11
168.0009 8754.2 9
169.009 7294.6 8
169.0259 4596.5 5
170.0166 72610.4 80
170.9883 7062.2 7
171.9959 62464.6 69
172.0371 3219.3 3
172.9801 7807.1 8
173.0038 69245.6 77
173.051 33348.9 37
174.0116 11484.2 12
174.0588 63686.7 70
175.0427 6015.3 6
175.0665 32681.6 36
176.0308 28331.4 31
176.0506 8161.8 9
177.0385 11191.8 12
177.0582 9835.3 10
178.0057 4447.2 4
179.0427 44092.4 49
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//
