ACCESSION: MSBNK-LCSB-LU018506
RECORD_TITLE: Flufenpyr-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 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 9316
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9312
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.118 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 7501146.375
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: splash10-0axr-2920000000-e852b2a58a3cfc666932
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.82
54.0339 C3H4N+ 1 54.0338 1.56
55.0179 C3H3O+ 2 55.0178 0.34
57.0135 C3H2F+ 1 57.0135 0.34
62.0151 C5H2+ 1 62.0151 -0.41
62.9631 CClO+ 1 62.9632 -1.63
63.0229 C5H3+ 1 63.0229 -0.78
64.0182 C4H2N+ 1 64.0182 -0.31
66.0338 C4H4N+ 1 66.0338 0.06
66.9745 CHClF+ 1 66.9745 -0.65
67.0416 C4H5N+ 1 67.0417 -0.9
68.9947 CF3+ 1 68.9947 -0.15
69.0135 C4H2F+ 1 69.0135 0.2
70.0087 C3HFN+ 1 70.0088 -1.31
70.0213 C4H3F+ 1 70.0213 -0.69
71.0291 C4H4F+ 1 71.0292 -0.49
72.0245 C3H3FN+ 1 72.0244 0.69
72.9839 C3H2Cl+ 1 72.984 -0.4
74.0151 C6H2+ 1 74.0151 -0.67
75.0041 C3HF2+ 1 75.0041 0.03
75.0229 C6H3+ 1 75.0229 -0.36
76.0181 C5H2N+ 1 76.0182 -0.53
77.0022 C5HO+ 2 77.0022 -0.45
77.0198 C3H3F2+ 2 77.0197 1.31
78.0338 C5H4N+ 2 78.0338 0.17
79.0179 C5H3O+ 3 79.0178 0.21
81.0135 C5H2F+ 2 81.0135 -0.06
81.0335 C5H5O+ 3 81.0335 0.34
82.0288 C4H4NO+ 3 82.0287 0.68
83.0292 C5H4F+ 2 83.0292 0.19
84.0244 C4H3FN+ 2 84.0244 0.33
84.9839 C4H2Cl+ 2 84.984 -0.05
85.0323 C4H4FN+ 2 85.0322 0.45
86.9633 C3ClO+ 2 86.9632 0.62
88.0119 C4H2F2+ 2 88.0119 -0.59
88.0183 C6H2N+ 2 88.0182 1.1
89.0198 C4H3F2+ 2 89.0197 0.29
90.0339 C6H4N+ 2 90.0338 0.43
90.9745 C3HClF+ 2 90.9745 0.13
91.0178 C6H3O+ 4 91.0178 -0.5
93.0135 C6H2F+ 2 93.0135 0.01
94.0214 C6H3F+ 2 94.0213 0.27
95.0102 C3H2F3+ 2 95.0103 -0.68
96.0245 C5H3FN+ 2 96.0244 0.6
96.0369 C6H5F+ 2 96.037 -0.38
96.0445 C5H6NO+ 4 96.0444 0.79
96.984 C5H2Cl+ 2 96.984 -0.04
97.0084 C5H2FO+ 4 97.0084 -0.25
98.04 C5H5FN+ 2 98.0401 -0.19
98.9996 C5H4Cl+ 4 98.9996 0.27
99.0242 C5H4FO+ 4 99.0241 1.14
100.0182 C7H2N+ 2 100.0182 0.72
101.0198 C5H3F2+ 2 101.0197 0.49
102.0464 C8H6+ 2 102.0464 0.39
103.9825 C4H2ClF+ 2 103.9824 1.32
104.0131 C6H2NO+ 4 104.0131 0.42
104.0306 C4H4F2N+ 2 104.0306 -0.03
104.0495 C7H6N+ 3 104.0495 0.05
104.9901 C4H3ClF+ 2 104.9902 -0.4
106.0287 C6H4NO+ 4 106.0287 -0.29
106.9695 C3HClFO+ 3 106.9694 0.92
107.0102 C4H2F3+ 4 107.0103 -0.73
107.0292 C7H4F+ 3 107.0292 0.35
108.0244 C6H3FN+ 3 108.0244 0.06
108.984 C6H2Cl+ 2 108.984 0.48
109.0323 C6H4FN+ 4 109.0322 0.24
110.04 C6H5FN+ 3 110.0401 -0.27
111.0241 C6H4FO+ 5 111.0241 -0.11
111.0478 C6H6FN+ 3 111.0479 -0.37
111.995 C5H3ClN+ 5 111.9949 1.64
112.0318 C6H5FO+ 4 112.0319 -0.55
112.9789 C5H2ClO+ 3 112.9789 -0.11
113.0396 C6H6FO+ 4 113.0397 -1.04
114.0106 C5H5ClN+ 5 114.0105 1.02
114.0151 C5H2F2N+ 2 114.015 0.68
114.0349 C5H5FNO+ 4 114.035 -0.97
114.9744 C5HClF+ 2 114.9745 -1.04
116.0307 C5H4F2N+ 2 116.0306 0.23
116.9902 C5H3ClF+ 3 116.9902 0.1
117.9979 C5H4ClF+ 4 117.998 -0.5
118.0289 C7H4NO+ 5 118.0287 1.1
119.0303 C5H5F2O+ 4 119.0303 0.14
120.0246 C7H3FN+ 4 120.0244 1.34
120.037 C8H5F+ 3 120.037 -0.08
120.0445 C7H6NO+ 5 120.0444 0.85
121.026 C5H4F3+ 4 121.026 0.27
121.0322 C7H4FN+ 4 121.0322 -0.21
121.0446 C8H6F+ 2 121.0448 -1.87
122.0401 C7H5FN+ 4 122.0401 0.34
122.9994 C7H4Cl+ 4 122.9996 -1.52
123.0242 C7H4FO+ 5 123.0241 0.91
123.0353 C6H4FN2+ 4 123.0353 -0.04
123.0477 C7H6FN+ 4 123.0479 -1.36
123.9949 C6H3ClN+ 6 123.9949 0.7
124.0193 C6H3FNO+ 5 124.0193 -0.02
126.0104 C6H5ClN+ 6 126.0105 -1.12
126.0152 C6H2F2N+ 4 126.015 1.96
126.035 C6H5FNO+ 5 126.035 -0.02
126.9946 C6H4ClO+ 5 126.9945 0.64
127.0418 C9H5N+ 5 127.0417 0.96
128.0306 C6H4F2N+ 4 128.0306 0.03
128.0496 C9H6N+ 5 128.0495 0.75
128.9902 C6H3ClF+ 3 128.9902 0.14
129.998 C6H4ClF+ 4 129.998 0.28
130.0527 C8H6N2+ 4 130.0525 1.4
130.9696 C5HClFO+ 3 130.9694 1.07
130.9934 C5H3ClFN+ 5 130.9933 1.03
132.0011 C5H4ClFN+ 6 132.0011 -0.11
132.0253 C5H4F2NO+ 4 132.0255 -1.77
132.9851 C5H3ClFO+ 4 132.9851 0.3
134.0212 C5H3F3N+ 3 134.0212 0.23
134.04 C8H5FN+ 4 134.0401 -0.68
135.0291 C5H4F3N+ 3 135.029 0.81
135.0479 C8H6FN+ 4 135.0479 0.26
135.9951 C7H3ClN+ 7 135.9949 1.5
136.0193 C7H3FNO+ 5 136.0193 0.01
136.0318 C8H5FO+ 5 136.0319 -0.8
136.0435 C7H5FN2+ 5 136.0431 2.54
136.056 C8H7FN+ 5 136.0557 2.19
137.0271 C7H4FNO+ 5 137.0271 -0.08
138.035 C7H5FNO+ 5 138.035 -0.06
139.0059 C6H4ClN2+ 7 139.0058 1.01
139.0184 C7H6ClN+ 7 139.0183 0.66
139.0299 C6H4FN2O+ 5 139.0302 -1.99
140.0308 C7H4F2N+ 4 140.0306 1.06
140.0505 C7H7FNO+ 6 140.0506 -0.88
141.026 C6H3F2N2+ 4 141.0259 0.66
141.9856 C6H2ClFN+ 6 141.9854 1.29
142.0054 C6H5ClNO+ 7 142.0054 -0.41
142.0291 C6H7ClN2+ 7 142.0292 -1.09
143.0058 C7H5ClF+ 5 143.0058 -0.31
143.05 C7H8FO2+ 7 143.0503 -1.93
144.0011 C6H4ClFN+ 7 144.0011 0.05
144.0255 C6H4F2NO+ 5 144.0255 0.01
144.9849 C6H3ClFO+ 4 144.9851 -1.58
145.0092 C6H5ClFN+ 8 145.0089 1.75
145.0323 C9H4FN+ 5 145.0322 0.23
145.9931 C6H4ClFO+ 6 145.9929 1.07
146.0214 C2H9ClNO4+ 5 146.0215 -0.12
146.0403 C9H5FN+ 6 146.0401 1.61
146.0527 C10H7F+ 4 146.0526 0.54
147.0007 C6H5ClFO+ 6 147.0007 -0.06
147.0294 C2H10ClNO4+ 6 147.0293 0.52
147.0351 C8H4FN2+ 5 147.0353 -1.58
147.048 C9H6FN+ 6 147.0479 0.79
147.0604 C10H8F+ 5 147.0605 -0.27
148.0306 C12H4+ 7 148.0308 -1.13
148.0369 C6H5F3N+ 5 148.0369 0.59
148.0557 C9H7FN+ 6 148.0557 0.08
149.0261 C11H3N+ 6 149.026 0.56
149.0328 C2H5F4N2O+ 5 149.0333 -2.74
149.0398 C9H6FO+ 7 149.0397 0.85
149.0512 C8H6FN2+ 5 149.051 1.45
150.0103 C8H5ClN+ 7 150.0105 -1.31
150.0349 C8H5FNO+ 6 150.035 -0.13
151.0296 C10H3N2+ 6 151.0291 3.64
151.0355 C9H5F2+ 5 151.0354 0.77
151.0428 C8H6FNO+ 6 151.0428 -0.11
151.9901 C7H3ClNO+ 8 151.9898 1.91
152.0138 C7H5ClN2+ 8 152.0136 1.77
152.0307 C8H4F2N+ 5 152.0306 0.6
152.0506 C8H7FNO+ 6 152.0506 -0.09
153.0383 C8H5F2N+ 5 153.0385 -0.98
153.0449 C10H5N2+ 6 153.0447 1.14
154.0055 C7H5ClNO+ 8 154.0054 0.34
154.0291 C7H7ClN2+ 7 154.0292 -0.59
154.0526 C10H6N2+ 7 154.0525 0.56
155.0604 C10H7N2+ 7 155.0604 0.08
156.0011 C7H4ClFN+ 8 156.0011 -0.03
156.018 C5H4F4O+ 6 156.0193 -7.91
156.0248 C4H6F2O4+ 6 156.0229 12.22
156.068 C10H8N2+ 6 156.0682 -0.98
156.9856 C2F3N2O3+ 5 156.9856 0.04
156.9964 C6H3ClFN2+ 7 156.9963 0.3
158.0169 C7H6ClFN+ 8 158.0167 1.17
158.0402 C10H5FN+ 7 158.0401 1.03
159.0354 C9H4FN2+ 7 159.0353 0.67
159.0479 C10H6FN+ 7 159.0479 -0.01
159.996 C6H4ClFNO+ 8 159.996 0.2
160.0433 C9H5FN2+ 7 160.0431 0.88
161.0511 C9H6FN2+ 7 161.051 0.71
162.0106 C9H5ClN+ 8 162.0105 0.7
162.0349 C9H5FNO+ 8 162.035 -0.47
163.0301 C8H4FN2O+ 7 163.0302 -0.43
164.0012 C4H5ClF4+ 8 164.001 0.7
164.025 C3H10ClFO4+ 8 164.0246 2.47
164.0314 C6H5F3NO+ 7 164.0318 -2.19
164.0376 C8H5FN2O+ 7 164.038 -2.54
164.0503 C9H7FNO+ 8 164.0506 -1.82
166.0292 C8H7ClN2+ 8 166.0292 -0.14
166.0463 C9H6F2N+ 7 166.0463 0.07
167.0058 C9H5ClF+ 7 167.0058 -0.03
168.0013 C8H4ClFN+ 8 168.0011 1.01
169.0089 C8H5ClFN+ 8 169.0089 0.21
169.026 C9H4F3+ 8 169.026 0.42
170.0165 C8H6ClFN+ 9 170.0167 -1.21
170.9883 C7H3ClFNO+ 7 170.9882 0.65
171.0122 C7H5ClFN2+ 8 171.012 1.42
171.0553 C10H7N2O+ 8 171.0553 0.06
171.9957 C10HFO2+ 8 171.9955 0.84
172.0375 C4H11ClNO4+ 7 172.0371 2.39
173.0038 C7H5ClFNO+ 8 173.0038 -0.11
173.051 C10H6FN2+ 7 173.051 0.44
174.0351 C10H5FNO+ 8 174.035 0.84
174.0589 C10H7FN2+ 7 174.0588 0.46
175.0173 C4H9ClFO4+ 8 175.0168 2.78
175.0353 C11H5F2+ 7 175.0354 -0.57
175.0429 C10H6FNO+ 8 175.0428 0.51
175.0667 C10H8FN2+ 7 175.0666 0.39
176.0307 C4H7F3O4+ 7 176.0291 9.25
177.0385 C10H5F2N+ 7 177.0385 0.28
177.0465 C11H10Cl+ 8 177.0466 -0.13
177.0585 C10H8FNO+ 8 177.0584 0.2
178.0054 C9H5ClNO+ 9 178.0054 -0.29
178.0335 C9H4F2N2+ 8 178.0337 -1.4
178.0464 C10H6F2N+ 7 178.0463 0.56
179.0429 C6H6F3N2O+ 7 179.0427 1.54
180.0255 C9H4F2NO+ 9 180.0255 -0.37
181.04 C5H10ClF4+ 9 181.0402 -0.8
182.0167 C6H5F3O3+ 9 182.0185 -9.92
182.021 C3H8ClF3NO2+ 9 182.019 11.12
182.0481 C5H11ClF4+ 8 182.048 0.4
183.037 C10H9ClF+ 7 183.0371 -0.7
183.0549 C11H7N2O+ 9 183.0553 -2.36
183.9962 C8H4ClFNO+ 8 183.996 0.88
184.0436 C11H5FN2+ 8 184.0431 2.39
185.004 C8H5ClFNO+ 8 185.0038 0.91
185.0275 C8H7ClFN2+ 9 185.0276 -0.86
185.0515 C11H6FN2+ 8 185.051 2.82
186.0117 C8H6ClFNO+ 9 186.0116 0.11
186.0423 C10H6N2O2+ 9 186.0424 -0.31
186.0585 C11H7FN2+ 8 186.0588 -1.68
187.0304 C10H4FN2O+ 9 187.0302 1.18
188.0392 C7H6F2N2O2+ 9 188.0392 -0.01
188.0502 C11H7FNO+ 9 188.0506 -1.98
189.0463 C12H10Cl+ 9 189.0466 -1.2
190.006 C10H3FO3+ 10 190.0061 -0.39
190.0207 C5H9ClF2O3+ 9 190.0203 2.34
190.0293 C10H7ClN2+ 10 190.0292 0.62
190.9872 C8H3ClF3+ 6 190.987 1.05
191.0416 C10H5F2N2+ 8 191.0415 0.53
192.0011 C10H4ClFN+ 9 192.0011 0.14
192.0253 C10H4F2NO+ 9 192.0255 -1.24
193.0088 C10H5ClFN+ 9 193.0089 -0.47
194.0414 C10H6F2NO+ 10 194.0412 1.03
195.0121 C9H5ClFN2+ 10 195.012 0.39
195.042 C7H12ClO4+ 9 195.0419 0.52
195.9961 C9H4ClFNO+ 9 195.996 0.6
196.0369 C10H5F3N+ 10 196.0369 0.44
196.9913 C8H3ClFN2O+ 8 196.9912 0.33
197.0444 C10H6F3N+ 9 197.0447 -1.55
197.9993 C8H4ClFN2O+ 9 197.9991 1.28
199.007 C8H5ClFN2O+ 9 199.0069 0.77
199.0481 C5H12ClN2O4+ 9 199.048 0.42
201.0462 C11H6FN2O+ 9 201.0459 1.69
202.0538 C11H7FN2O+ 10 202.0537 0.43
203.0422 C8H6F3N2O+ 9 203.0427 -2.11
203.0616 C11H8FN2O+ 10 203.0615 0.23
204.0494 C11H6F2N2+ 9 204.0494 0.24
205.033 C11H5F2NO+ 10 205.0334 -1.78
205.0572 C11H7F2N2+ 9 205.0572 -0.03
206.0415 C8H9ClF2N2+ 10 206.0417 -1.07
207.0122 C10H5ClFN2+ 10 207.012 1.06
207.0279 C2H10ClF4NO3+ 10 207.028 -0.33
208.019 C13H3FNO+ 11 208.0193 -1.42
209.0036 C13H2FO2+ 10 209.0033 1.13
210.0129 C7H7ClF2NO2+ 10 210.0128 0.73
212.0066 C13H2F2O+ 11 212.0068 -1.05
213.0459 C12H6FN2O+ 10 213.0459 0.21
214.0477 C7H10ClF3N2+ 10 214.0479 -1.13
215.0017 C8H5ClFN2O2+ 10 215.0018 -0.31
215.0423 C11H7N2O3+ 10 215.0451 -13.31
216.0431 C10H6F4N+ 10 216.0431 0.19
217.016 C14H3NO2+ 10 217.0158 0.87
217.0397 C14H5N2O+ 10 217.0396 0.07
218.024 C11H7ClN2O+ 10 218.0241 -0.78
220.038 C9H6F4NO+ 10 220.038 0.06
221.0519 C11H7F2N2O+ 11 221.0521 -0.93
222.0118 C11H6ClFNO+ 11 222.0116 0.67
222.0401 C7H11ClN2O4+ 10 222.0402 -0.32
223.007 C10H5ClFN2O+ 11 223.0069 0.3
223.0478 C11H6F3N2+ 10 223.0478 0.15
224.0323 C8H8ClF3N2+ 11 224.0323 0.14
224.0555 C11H7F3N2+ 11 224.0556 -0.16
225.0397 C11H6F3NO+ 10 225.0396 0.64
225.0633 C11H8F3N2+ 11 225.0634 -0.6
225.9866 C10H3ClF2NO+ 8 225.9866 0.32
226.0272 C11H4F4N+ 11 226.0274 -1.1
227.0333 C5H10ClF4NO2+ 11 227.0331 1.07
229.017 C12H4FNO3+ 11 229.017 0.22
229.0387 C6H11ClFN2O4+ 11 229.0386 0.64
231.0369 C14H9ClF+ 11 231.0371 -1.02
232.0133 C10H6ClF3N+ 11 232.0135 -0.85
232.0441 C12H6F2N2O+ 11 232.0443 -0.73
233.0517 C12H7F2N2O+ 12 233.0521 -1.81
235.0479 C8H12ClN2O4+ 12 235.048 -0.36
236.015 C11H6ClFN2O+ 11 236.0147 1.25
237.0225 C11H7ClFN2O+ 11 237.0225 -0.08
238.0104 C11H5ClF2N2+ 10 238.0104 -0.06
239.0182 C11H6ClF2N2+ 10 239.0182 -0.04
240.0022 C11H5ClF2NO+ 9 240.0022 -0.06
241.058 C11H8F3N2O+ 12 241.0583 -1.28
241.9979 C11H4ClF3N+ 11 241.9979 0.17
242.0459 C11H6F4N2+ 12 242.0462 -0.88
243.0541 C11H7F4N2+ 12 243.054 0.4
244.0378 C11H6F4NO+ 12 244.038 -0.99
244.985 C10H3ClF3NO+ 9 244.985 -0.04
245.9926 C10H4ClF3NO+ 11 245.9928 -0.76
247.0069 C12H5ClFN2O+ 11 247.0069 -0.1
251.0426 C12H6F3N2O+ 12 251.0427 -0.1
253.0589 C14H12ClF2+ 12 253.059 -0.3
254.0464 C8H12ClFN2O4+ 11 254.0464 -0.19
255.0538 C12H7F4N2+ 12 255.054 -0.68
257.0096 C11H3F4NO2+ 10 257.0094 0.67
257.0332 C11H5F4N2O+ 13 257.0333 -0.07
259.0241 C14H4F3NO+ 11 259.0239 0.4
259.049 C11H7F4N2O+ 12 259.0489 0.33
264.9914 C10H4ClF4NO+ 10 264.9912 0.56
267.0131 C12H6ClF2N2O+ 11 267.0131 0.09
271.0487 C12H7F4N2O+ 12 271.0489 -0.59
271.996 C11H4ClF3N2O+ 11 271.9959 0.6
273.0036 C11H5ClF3N2O+ 11 273.0037 -0.22
275 C11H4ClF4N2+ 11 274.9994 2.36
283.0682 C16H9F2N2O+ 9 283.0677 1.43
284.0406 C12H7F3N2O3+ 7 284.0403 0.83
285.0038 C12H5ClF3N2O+ 10 285.0037 0.32
289.9993 C12H5ClF4NO+ 7 289.999 0.89
292.0023 C11H5ClF4N2O+ 9 292.0021 0.72
299.044 C13H7F4N2O2+ 9 299.0438 0.57
303.0141 C12H7ClF3N2O2+ 8 303.0143 -0.59
305.0098 C12H6ClF4N2O+ 8 305.0099 -0.56
306.0177 C12H7ClF4N2O+ 8 306.0178 -0.29
317.0099 C13H6ClF4N2O+ 8 317.0099 -0.17
PK$NUM_PEAK: 333
PK$PEAK: m/z int. rel.int.
53.0023 15025.2 35
54.0339 8341.2 19
55.0179 4860.9 11
57.0135 104020.9 245
62.0151 6670.7 15
62.9631 15512.8 36
63.0229 46454.6 109
64.0182 127510.5 300
66.0338 10934.7 25
66.9745 33427.4 78
67.0416 7340.6 17
68.9947 38097.1 89
69.0135 5570.4 13
70.0087 6317 14
70.0213 14629.1 34
71.0291 25006.3 59
72.0245 5711.4 13
72.9839 111717.7 263
74.0151 101792 240
75.0041 99531.3 234
75.0229 22288.3 52
76.0181 19302.4 45
77.0022 8377.4 19
77.0198 20317.6 47
78.0338 11601 27
79.0179 9104.4 21
81.0135 56159.3 132
81.0335 10133.7 23
82.0288 13825.1 32
83.0292 248512 586
84.0244 7087.7 16
84.9839 35741.8 84
85.0323 14615.1 34
86.9633 55522.4 131
88.0119 4524.3 10
88.0183 8699.6 20
89.0198 106175.1 250
90.0339 16029.3 37
90.9745 61326.1 144
91.0178 5135.9 12
93.0135 43095.4 101
94.0214 36617.6 86
95.0102 13159.1 31
96.0245 24856.2 58
96.0369 14116.3 33
96.0445 11964.4 28
96.984 47490.6 112
97.0084 5065.5 11
98.04 9273.1 21
98.9996 121566.5 286
99.0242 13193.9 31
100.0182 23273.1 54
101.0198 208449 491
102.0464 6226.7 14
103.9825 4965.6 11
104.0131 9581.7 22
104.0306 18009.4 42
104.0495 11520.4 27
104.9901 14865.9 35
106.0287 15256.6 36
106.9695 5299 12
107.0102 17670.9 41
107.0292 23226.1 54
108.0244 109773.9 259
108.984 384653.5 907
109.0323 115010.6 271
110.04 15950.8 37
111.0241 44325.6 104
111.0478 4957.5 11
111.995 4021 9
112.0318 17665.3 41
112.9789 11864.5 27
113.0396 19098.1 45
114.0106 6027.2 14
114.0151 94630.7 223
114.0349 37215.8 87
114.9744 5041.1 11
116.0307 109074.3 257
116.9902 423371.1 999
117.9979 8451.2 19
118.0289 14081.8 33
119.0303 11983.4 28
120.0246 10507.3 24
120.037 14076.2 33
120.0445 5326.2 12
121.026 41836.9 98
121.0322 14234.7 33
121.0446 5069.3 11
122.0401 82269.7 194
122.9994 5858.2 13
123.0242 8015.6 18
123.0353 33231.1 78
123.0477 19443.2 45
123.9949 94893.2 223
124.0193 14274.1 33
126.0104 7117.9 16
126.0152 8805.2 20
126.035 91650.5 216
126.9946 10414.4 24
127.0418 21712.2 51
128.0306 11283.3 26
128.0496 41036.8 96
128.9902 240833.5 568
129.998 31341.6 73
130.0527 7484.9 17
130.9696 5675.3 13
130.9934 5262.7 12
132.0011 7620.4 17
132.0253 86053.1 203
132.9851 11378.2 26
134.0212 26803.1 63
134.04 18548.4 43
135.0291 9582.8 22
135.0479 30846.8 72
135.9951 6478.7 15
136.0193 6573.4 15
136.0318 3939.5 9
136.0435 17994.9 42
136.056 4007.3 9
137.0271 18766.1 44
138.035 46387.2 109
139.0059 4632.3 10
139.0184 3031.2 7
139.0299 3080.9 7
140.0308 7051.4 16
140.0505 9311.5 21
141.026 30537.4 72
141.9856 17882.2 42
142.0054 16582.4 39
142.0291 4416.4 10
143.0058 17072.3 40
143.05 3368.5 7
144.0011 71016.8 167
144.0255 32588.8 76
144.9849 14292.3 33
145.0092 53615.2 126
145.0323 11177.3 26
145.9931 8220.9 19
146.0214 10110 23
146.0403 37939.3 89
146.0527 33492.1 79
147.0007 31864 75
147.0294 5485.8 12
147.0351 14062.9 33
147.048 30585 72
147.0604 7311.1 17
148.0306 24476.5 57
148.0369 21389.7 50
148.0557 91601.7 216
149.0261 3888.3 9
149.0328 6144.4 14
149.0398 10482.3 24
149.0512 3651.2 8
150.0103 3882.2 9
150.0349 18575.9 43
151.0296 3646.8 8
151.0355 20191.8 47
151.0428 31912.9 75
151.9901 8331 19
152.0138 4104 9
152.0307 35469.4 83
152.0506 14265.1 33
153.0383 11186.7 26
153.0449 33625.1 79
154.0055 10996.2 25
154.0291 8898.4 20
154.0526 20978.8 49
155.0604 229353.5 541
156.0011 28549.7 67
156.018 14563.4 34
156.0248 20622.3 48
156.068 13143.5 31
156.9856 32249.9 76
156.9964 212231.6 500
158.0169 4160.4 9
158.0402 38032.7 89
159.0354 7583.8 17
159.0479 14168.3 33
159.996 3649.6 8
160.0433 22195.8 52
161.0511 5604 13
162.0106 9745.7 22
162.0349 38847.2 91
163.0301 6797.7 16
164.0012 15789.4 37
164.025 4801.5 11
164.0314 42118.9 99
164.0376 5875.2 13
164.0503 15510.4 36
166.0292 2993.3 7
166.0463 8927 21
167.0058 20058.9 47
168.0013 27891.4 65
169.0089 14947.3 35
169.026 38819.1 91
170.0165 53968.8 127
170.9883 20575.2 48
171.0122 5242.3 12
171.0553 12452.3 29
171.9957 26051.5 61
172.0375 11285 26
173.0038 29771.6 70
173.051 205726 485
174.0351 27587.4 65
174.0589 107732.5 254
175.0173 3616 8
175.0353 20225.4 47
175.0429 28199.8 66
175.0667 49264.7 116
176.0307 201263.3 474
177.0385 70234.5 165
177.0465 3701 8
177.0585 5109.5 12
178.0054 4398.2 10
178.0335 6038.4 14
178.0464 8108.7 19
179.0429 40454.3 95
180.0255 10751 25
181.04 12585.5 29
182.0167 9984.6 23
182.021 14619.8 34
182.0481 3332.2 7
183.037 42905.3 101
183.0549 13861.5 32
183.9962 12156.6 28
184.0436 72613.3 171
185.004 11655.3 27
185.0275 5918.4 13
185.0515 14755.4 34
186.0117 16471.8 38
186.0423 8936.8 21
186.0585 7426.6 17
187.0304 5066.3 11
188.0392 4919.1 11
188.0502 5353.8 12
189.0463 4937.9 11
190.006 5954.5 14
190.0207 7582.7 17
190.0293 10328.9 24
190.9872 5631.7 13
191.0416 27895.2 65
192.0011 52815.4 124
192.0253 17493.3 41
193.0088 10636 25
194.0414 15546.9 36
195.0121 9214.1 21
195.042 13546.9 31
195.9961 40398.3 95
196.0369 81920.3 193
196.9913 14239.5 33
197.0444 30272.8 71
197.9993 188994.9 445
199.007 21271.1 50
199.0481 15500.5 36
201.0462 26253.4 61
202.0538 109523.7 258
203.0422 85917.7 202
203.0616 87013.6 205
204.0494 195633 461
205.033 18122.4 42
205.0572 29466 69
206.0415 7919.4 18
207.0122 12283 28
207.0279 16776 39
208.019 7175.6 16
209.0036 6969.3 16
210.0129 13264 31
212.0066 17541.9 41
213.0459 5593.9 13
214.0477 8312.4 19
215.0017 10356.8 24
215.0423 6533 15
216.0431 38330.1 90
217.016 9427.8 22
217.0397 3427.2 8
218.024 7034.4 16
220.038 10349.3 24
221.0519 18714.1 44
222.0118 5548.8 13
222.0401 60306 142
223.007 31101 73
223.0478 237093.5 559
224.0323 24895.6 58
224.0555 59074.7 139
225.0397 15407.8 36
225.0633 8921.7 21
225.9866 19359.9 45
226.0272 21127.8 49
227.0333 12346 29
229.017 4551 10
229.0387 24330.2 57
231.0369 29974.7 70
232.0133 10604.1 25
232.0441 8983.5 21
233.0517 6689.4 15
235.0479 11739.5 27
236.015 20882.7 49
237.0225 108367.9 255
238.0104 18995.7 44
239.0182 19346.9 45
240.0022 23852.4 56
241.058 3808.8 8
241.9979 10892.2 25
242.0459 10009.5 23
243.0541 41641.4 98
244.0378 5009 11
244.985 3377.3 7
245.9926 10217.2 24
247.0069 11679.8 27
251.0426 157698.4 372
253.0589 13691.2 32
254.0464 7781.7 18
255.0538 8942.8 21
257.0096 6113.1 14
257.0332 34178.4 80
259.0241 4256.7 10
259.049 4270.2 10
264.9914 19445.5 45
267.0131 21155.7 49
271.0487 108528.5 256
271.996 12181 28
273.0036 7535.1 17
275 3521.2 8
283.0682 8033 18
284.0406 5989.5 14
285.0038 10296.4 24
289.9993 4122.8 9
292.0023 8595 20
299.044 5145.5 12
303.0141 3437.4 8
305.0098 9058.6 21
306.0177 3002.5 7
317.0099 10396.2 24
//
