ACCESSION: MSBNK-LCSB-LU018505
RECORD_TITLE: Flufenpyr-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 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 9375
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9372
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 18.118 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 8106499.625
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: splash10-0uk9-1960000000-f702989c4a07c6b247db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 2 53.0022 -0.99
54.0338 C3H4N+ 1 54.0338 -0.14
55.0179 C3H3O+ 2 55.0178 0.48
57.0135 C3H2F+ 1 57.0135 -0.6
59.0492 C3H7O+ 2 59.0491 1.42
62.0151 C5H2+ 1 62.0151 0.39
62.9632 CClO+ 1 62.9632 -0.66
63.0228 C5H3+ 1 63.0229 -1.56
64.0182 C4H2N+ 1 64.0182 0.05
66.0151 CH2F2N+ 1 66.015 1.66
66.0336 C4H4N+ 1 66.0338 -2.72
66.9745 CHClF+ 1 66.9745 -1.1
67.0416 C4H5N+ 1 67.0417 -0.56
68.9946 CF3+ 1 68.9947 -0.37
69.0133 C4H2F+ 1 69.0135 -2.56
70.0087 C3HFN+ 1 70.0088 -1.2
70.0213 C4H3F+ 1 70.0213 0.07
70.0288 C3H4NO+ 2 70.0287 0.47
71.0291 C4H4F+ 1 71.0292 -0.49
72.0244 C3H3FN+ 1 72.0244 0.48
72.9839 C3H2Cl+ 1 72.984 -0.29
74.0151 C6H2+ 1 74.0151 -0.36
75.0041 C3HF2+ 2 75.0041 0.34
75.023 C6H3+ 2 75.0229 0.46
76.0181 C5H2N+ 1 76.0182 -0.53
77.0022 C5HO+ 2 77.0022 -0.35
77.0196 C3H3F2+ 1 77.0197 -1.36
78.0338 C5H4N+ 1 78.0338 -0.61
79.0178 C5H3O+ 2 79.0178 -0.66
81.0135 C5H2F+ 2 81.0135 -0.63
81.0335 C5H5O+ 3 81.0335 0.16
82.0287 C4H4NO+ 3 82.0287 -0.81
83.0292 C5H4F+ 2 83.0292 0.28
84.0244 C4H3FN+ 2 84.0244 -0.03
84.9839 C4H2Cl+ 2 84.984 -0.32
85.0323 C4H4FN+ 2 85.0322 0.45
86.9633 C3ClO+ 2 86.9632 1.06
88.0119 C4H2F2+ 2 88.0119 0.19
88.0182 C6H2N+ 2 88.0182 0.32
89.0198 C4H3F2+ 2 89.0197 0.37
90.0338 C6H4N+ 2 90.0338 0.26
90.9745 C3HClF+ 2 90.9745 0.05
91.0177 C6H3O+ 4 91.0178 -1.26
93.0135 C6H2F+ 2 93.0135 -0.48
94.0213 C6H3F+ 2 94.0213 0.19
95.0102 C3H2F3+ 2 95.0103 -0.84
96.0244 C5H3FN+ 2 96.0244 0.28
96.0368 C6H5F+ 2 96.037 -1.73
96.0445 C5H6NO+ 4 96.0444 0.63
96.984 C5H2Cl+ 2 96.984 0.59
97.0085 C5H2FO+ 4 97.0084 0.46
98.0402 C5H5FN+ 2 98.0401 1.05
98.9996 C5H4Cl+ 4 98.9996 0.42
99.0241 C5H4FO+ 4 99.0241 0.29
100.0187 C7H2N+ 3 100.0182 5.6
101.0198 C5H3F2+ 2 101.0197 0.34
102.0464 C8H6+ 2 102.0464 -0.36
103.9822 C4H2ClF+ 2 103.9824 -1.91
104.0131 C6H2NO+ 4 104.0131 0.57
104.0307 C4H4F2N+ 2 104.0306 0.26
104.0496 C7H6N+ 3 104.0495 1.66
104.9903 C4H3ClF+ 2 104.9902 1.35
106.0287 C6H4NO+ 4 106.0287 -0.22
106.9695 C3HClFO+ 3 106.9694 0.35
107.0103 C4H2F3+ 4 107.0103 -0.09
107.0291 C7H4F+ 2 107.0292 -0.22
108.0244 C6H3FN+ 4 108.0244 0.41
108.984 C6H2Cl+ 2 108.984 0.55
109.0322 C6H4FN+ 4 109.0322 0.17
110.0402 C6H5FN+ 4 110.0401 0.9
111.0241 C6H4FO+ 5 111.0241 0.16
111.0479 C6H6FN+ 4 111.0479 -0.23
111.9947 C5H3ClN+ 5 111.9949 -1.29
112.0318 C6H5FO+ 5 112.0319 -0.41
112.9787 C5H2ClO+ 3 112.9789 -1.39
113.0397 C6H6FO+ 5 113.0397 0.04
114.0105 C5H5ClN+ 4 114.0105 0.15
114.015 C5H2F2N+ 2 114.015 0.22
114.035 C5H5FNO+ 4 114.035 0.17
114.9743 C5HClF+ 2 114.9745 -1.91
116.0307 C5H4F2N+ 2 116.0306 0.43
116.9902 C5H3ClF+ 3 116.9902 0.23
117.998 C5H4ClF+ 4 117.998 -0.24
118.0289 C7H4NO+ 5 118.0287 1.04
119.0305 C5H5F2O+ 4 119.0303 1.29
120.0242 C7H3FN+ 3 120.0244 -2.03
120.037 C8H5F+ 3 120.037 0.23
120.0442 C7H6NO+ 4 120.0444 -1.82
121.026 C5H4F3+ 4 121.026 0.39
121.0321 C7H4FN+ 4 121.0322 -0.77
121.0449 C8H6F+ 3 121.0448 0.97
122.0213 C4H3F3N+ 3 122.0212 0.33
122.0401 C7H5FN+ 4 122.0401 0.15
122.9994 C7H4Cl+ 4 122.9996 -1.65
123.024 C7H4FO+ 5 123.0241 -0.2
123.0353 C6H4FN2+ 4 123.0353 0.21
123.0479 C7H6FN+ 4 123.0479 0.25
123.9949 C6H3ClN+ 7 123.9949 0.45
124.0194 C6H3FNO+ 5 124.0193 0.72
124.0365 C4H5F3N+ 3 124.0369 -2.99
126.0105 C6H5ClN+ 7 126.0105 -0.1
126.0152 C6H2F2N+ 4 126.015 1.48
126.035 C6H5FNO+ 5 126.035 0.35
126.9945 C6H4ClO+ 5 126.9945 0.16
127.0419 C9H5N+ 5 127.0417 1.75
128.0306 C6H4F2N+ 4 128.0306 -0.33
128.0497 C9H6N+ 5 128.0495 1.94
128.9902 C6H3ClF+ 3 128.9902 0.14
129.0344 C6H6FO2+ 6 129.0346 -1.54
129.9981 C6H4ClF+ 4 129.998 0.64
130.0527 C8H6N2+ 4 130.0525 1.52
130.9697 C5HClFO+ 3 130.9694 1.65
130.9933 C5H3ClFN+ 5 130.9933 0.56
132.0011 C5H4ClFN+ 6 132.0011 -0.11
132.0254 C5H4F2NO+ 4 132.0255 -0.84
132.9852 C5H3ClFO+ 4 132.9851 0.65
133.0455 C6H7F2O+ 5 133.0459 -3.47
134.0212 C5H3F3N+ 3 134.0212 0.23
134.0401 C8H5FN+ 4 134.0401 0.12
135.029 C5H4F3N+ 3 135.029 0.02
135.0479 C8H6FN+ 4 135.0479 -0.08
135.9949 C7H3ClN+ 7 135.9949 0.16
136.0194 C7H3FNO+ 5 136.0193 0.45
136.0316 C8H5FO+ 6 136.0319 -2.03
136.037 C5H5F3N+ 3 136.0369 0.83
136.0432 C7H5FN2+ 4 136.0431 0.64
136.0556 C8H7FN+ 4 136.0557 -0.84
137.0273 C7H4FNO+ 5 137.0271 0.92
138.035 C7H5FNO+ 5 138.035 0.05
139.0059 C6H4ClN2+ 7 139.0058 1.12
139.0181 C7H6ClN+ 7 139.0183 -1.31
139.03 C6H4FN2O+ 6 139.0302 -1.44
140.0309 C7H4F2N+ 5 140.0306 1.93
140.0507 C7H7FNO+ 5 140.0506 0.42
141.026 C6H3F2N2+ 4 141.0259 0.66
141.9856 C6H2ClFN+ 6 141.9854 1.19
142.0052 C6H5ClNO+ 7 142.0054 -1.38
142.029 C6H7ClN2+ 7 142.0292 -1.52
143.0059 C7H5ClF+ 5 143.0058 0.65
143.0504 C7H8FO2+ 6 143.0503 0.52
144.0011 C6H4ClFN+ 7 144.0011 0.36
144.0255 C6H4F2NO+ 6 144.0255 -0.42
144.9852 C6H3ClFO+ 4 144.9851 0.74
145.0093 C6H3F2O2+ 8 145.0096 -1.61
145.0326 C9H4FN+ 6 145.0322 2.23
145.9929 C6H4ClFO+ 5 145.9929 -0.19
146.016 C9H3FO+ 7 146.0162 -1.49
146.0216 C2H9ClNO4+ 6 146.0215 1.03
146.0406 C9H5FN+ 6 146.0401 3.8
146.0527 C10H7F+ 4 146.0526 0.54
147.0008 C6H5ClFO+ 6 147.0007 0.04
147.0294 C2H10ClNO4+ 6 147.0293 0.52
147.0353 C8H4FN2+ 5 147.0353 -0.03
147.048 C9H6FN+ 6 147.0479 0.58
147.0607 C10H8F+ 5 147.0605 1.7
148.0193 C8H3FNO+ 6 148.0193 -0.27
148.0305 C12H4+ 7 148.0308 -1.85
148.0369 C6H5F3N+ 6 148.0369 0.07
148.0557 C9H7FN+ 6 148.0557 -0.23
149.0265 C11H3N+ 6 149.026 3.53
149.0329 C2H5F4N2O+ 6 149.0333 -2.54
149.0397 C9H6FO+ 7 149.0397 -0.07
149.0512 C8H6FN2+ 5 149.051 1.86
150.0105 C8H5ClN+ 7 150.0105 -0.3
150.0349 C8H5FNO+ 6 150.035 -0.43
151.0295 C10H3N2+ 6 151.0291 2.83
151.0358 C9H5F2+ 5 151.0354 2.58
151.0426 C8H6FNO+ 6 151.0428 -1.42
151.99 C7H3ClNO+ 8 151.9898 1.51
152.0138 C7H5ClN2+ 8 152.0136 1.37
152.0312 C8H4F2N+ 5 152.0306 3.71
152.0506 C8H7FNO+ 6 152.0506 -0.09
153.0387 C8H5F2N+ 5 153.0385 1.61
153.0449 C10H5N2+ 6 153.0447 1.44
154.0055 C7H5ClNO+ 8 154.0054 0.34
154.0295 C7H7ClN2+ 8 154.0292 2.09
154.0527 C10H6N2+ 6 154.0525 1.15
155.0604 C10H7N2+ 7 155.0604 0.08
156.0012 C7H4ClFN+ 8 156.0011 0.75
156.0182 C5H4F4O+ 6 156.0193 -7.13
156.0249 C4H6F2O4+ 7 156.0229 12.81
156.0681 C10H8N2+ 6 156.0682 -0.88
156.9854 C2F3N2O3+ 5 156.9856 -0.74
156.9964 C6H3ClFN2+ 7 156.9963 0.2
158.0166 C7H6ClFN+ 7 158.0167 -0.76
158.0399 C10H5FN+ 6 158.0401 -1
159.0358 C9H4FN2+ 6 159.0353 3.36
159.0478 C10H6FN+ 7 159.0479 -0.3
160.0431 C9H5FN2+ 7 160.0431 -0.17
161.0511 C9H6FN2+ 7 161.051 0.61
162.0104 C9H5ClN+ 8 162.0105 -0.81
162.035 C9H5FNO+ 8 162.035 0.38
163.0236 C6H4F3NO+ 7 163.0239 -2.14
163.0298 C8H4FN2O+ 7 163.0302 -2.67
164.0012 C4H5ClF4+ 8 164.001 0.7
164.0251 C3H10ClFO4+ 8 164.0246 3.12
164.0317 C6H5F3NO+ 6 164.0318 -0.71
164.0383 C8H5FN2O+ 7 164.038 1.36
164.0507 C9H7FNO+ 8 164.0506 0.6
166.0465 C9H6F2N+ 7 166.0463 1.54
167.0057 C9H5ClF+ 7 167.0058 -0.76
168.0013 C8H4ClFN+ 8 168.0011 1.1
169.0089 C8H5ClFN+ 8 169.0089 -0.15
169.0259 C9H4F3+ 8 169.026 -0.21
170.0167 C8H6ClFN+ 8 170.0167 0.05
170.9882 C7H3ClFNO+ 7 170.9882 0.12
171.0119 C7H5ClFN2+ 8 171.012 -0.54
171.0549 C10H7N2O+ 8 171.0553 -1.99
171.996 C7H4ClFNO+ 8 171.996 0.05
172.037 C4H11ClNO4+ 7 172.0371 -0.62
173.0039 C7H5ClFNO+ 8 173.0038 0.42
173.0511 C10H6FN2+ 7 173.051 0.61
174.0114 C7H6ClFNO+ 9 174.0116 -1.14
174.0352 C10H5FNO+ 9 174.035 1.1
174.0588 C10H7FN2+ 7 174.0588 0.37
175.0167 C4H9ClFO4+ 8 175.0168 -0.27
175.0352 C11H5F2+ 7 175.0354 -0.83
175.0429 C10H6FNO+ 8 175.0428 0.42
175.0666 C10H8FN2+ 7 175.0666 0.13
176.0308 C4H7F3O4+ 8 176.0291 9.59
176.0502 C10H7FNO+ 8 176.0506 -2.42
177.0385 C10H5F2N+ 7 177.0385 0.45
177.0463 C11H10Cl+ 8 177.0466 -1.16
177.0583 C10H8FNO+ 9 177.0584 -0.83
178.0055 C9H5ClNO+ 8 178.0054 0.31
178.0338 C9H4F2N2+ 7 178.0337 0.31
178.0465 C10H6F2N+ 8 178.0463 0.98
179.0427 C6H6F3N2O+ 7 179.0427 0.09
180.0257 C9H4F2NO+ 9 180.0255 0.73
181.0404 C5H10ClF4+ 9 181.0402 1.05
182.0171 C6H5F3O3+ 9 182.0185 -7.91
182.0211 C3H8ClF3NO2+ 9 182.019 11.71
182.0478 C5H11ClF4+ 9 182.048 -0.86
183.0372 C10H9ClF+ 7 183.0371 0.22
183.0554 C11H7N2O+ 8 183.0553 0.56
183.996 C8H4ClFNO+ 9 183.996 0.22
184.0434 C11H5FN2+ 8 184.0431 1.48
185.004 C8H5ClFNO+ 8 185.0038 0.74
185.0275 C8H7ClFN2+ 9 185.0276 -0.69
185.0514 C11H6FN2+ 8 185.051 2.49
186.0117 C8H6ClFNO+ 9 186.0116 0.36
186.0422 C10H6N2O2+ 9 186.0424 -0.72
186.0587 C11H7FN2+ 8 186.0588 -0.2
187.0303 C10H4FN2O+ 9 187.0302 0.28
188.0392 C7H6F2N2O2+ 9 188.0392 -0.09
188.0505 C11H7FNO+ 9 188.0506 -0.68
189.0212 C10H6ClN2+ 9 189.0214 -0.93
189.0466 C12H10Cl+ 9 189.0466 0.25
190.0061 C10H3FO3+ 10 190.0061 0.26
190.0203 C5H9ClF2O3+ 9 190.0203 -0.15
190.0293 C10H7ClN2+ 9 190.0292 0.22
190.9869 C8H3ClF3+ 6 190.987 -0.31
191.0414 C10H5F2N2+ 8 191.0415 -0.43
192.0011 C10H4ClFN+ 9 192.0011 0.22
192.0256 C10H4F2NO+ 10 192.0255 0.03
193.009 C10H5ClFN+ 10 193.0089 0.48
194.0414 C10H6F2NO+ 10 194.0412 1.03
195.0123 C9H5ClFN2+ 9 195.012 1.64
195.042 C7H12ClO4+ 9 195.0419 0.52
195.9962 C9H4ClFNO+ 9 195.996 1.07
196.9914 C8H3ClFN2O+ 8 196.9912 0.79
197.0444 C10H6F3N+ 9 197.0447 -1.24
197.9993 C8H4ClFN2O+ 9 197.9991 1.28
199.0071 C8H5ClFN2O+ 9 199.0069 0.84
199.048 C5H12ClN2O4+ 10 199.048 0.11
199.9908 C8H4ClFNO2+ 9 199.9909 -0.33
202.0538 C11H7FN2O+ 10 202.0537 0.58
203.0425 C8H6F3N2O+ 8 203.0427 -0.98
203.0616 C11H8FN2O+ 10 203.0615 0.3
204.0495 C11H6F2N2+ 9 204.0494 0.47
205.0333 C11H5F2NO+ 10 205.0334 -0.22
205.0569 C11H7F2N2+ 8 205.0572 -1.22
206.0414 C8H9ClF2N2+ 10 206.0417 -1.15
207.0118 C10H5ClFN2+ 11 207.012 -0.79
207.0281 C2H10ClF4NO3+ 10 207.028 0.7
208.0202 C10H4F2NO2+ 11 208.0205 -1.48
211.0192 C10H7ClFNO+ 10 211.0195 -1.06
212.007 C13H2F2O+ 10 212.0068 0.97
212.0382 C12H5FN2O+ 10 212.038 0.82
213.0461 C12H6FN2O+ 11 213.0459 1.14
214.0067 C9H6ClFNO2+ 11 214.0066 0.65
215.0018 C8H5ClFN2O2+ 10 215.0018 0.12
215.0421 C11H7N2O3+ 10 215.0451 -14.09
216.0431 C10H6F4N+ 10 216.0431 0.12
217.0395 C14H5N2O+ 10 217.0396 -0.49
217.9979 C9H4ClF3N+ 10 217.9979 -0.04
218.0241 C11H7ClN2O+ 10 218.0241 -0.22
219.9962 C11H4ClFNO+ 11 219.996 1.1
220.0196 C11H6ClFN2+ 10 220.0198 -1
221.0038 C11H5ClFNO+ 9 221.0038 -0.26
221.0519 C11H7F2N2O+ 11 221.0521 -1.06
222.0118 C11H6ClFNO+ 11 222.0116 0.67
223.0071 C10H5ClFN2O+ 12 223.0069 0.91
223.0478 C11H6F3N2+ 10 223.0478 0.22
223.9908 C10H4ClFNO2+ 9 223.9909 -0.67
224.0556 C11H7F3N2+ 11 224.0556 -0.02
225.0395 C11H6F3NO+ 11 225.0396 -0.24
225.0633 C11H8F3N2+ 11 225.0634 -0.26
225.9866 C10H3ClF2NO+ 8 225.9866 -0.08
226.0272 C11H4F4N+ 11 226.0274 -1.17
227.0334 C5H10ClF4NO2+ 11 227.0331 1.54
229.0169 C12H4FNO3+ 11 229.017 -0.18
229.0386 C6H11ClFN2O4+ 11 229.0386 0.04
230.0219 C9H9ClNO4+ 12 230.0215 1.81
231.0372 C14H9ClF+ 12 231.0371 0.17
231.0556 C9H12ClF4+ 11 231.0558 -0.86
232.0438 C12H6F2N2O+ 12 232.0443 -1.84
233.052 C12H7F2N2O+ 11 233.0521 -0.31
235.0481 C8H12ClN2O4+ 11 235.048 0.22
236.0154 C11H4F2NO3+ 10 236.0154 0.16
237.0226 C11H7ClFN2O+ 11 237.0225 0.31
238.0104 C11H5ClF2N2+ 10 238.0104 0
238.0306 C11H8ClFN2O+ 11 238.0304 0.91
239.0046 C4H7ClF3N2O4+ 12 239.0041 2.19
239.0182 C11H6ClF2N2+ 11 239.0182 0.09
240.0022 C11H5ClF2NO+ 9 240.0022 -0.25
241.0383 C11H5F4N2+ 12 241.0383 -0.02
241.0581 C11H8F3N2O+ 12 241.0583 -1.03
241.9978 C11H4ClF3N+ 10 241.9979 -0.21
242.0462 C11H6F4N2+ 12 242.0462 0.25
243.0541 C11H7F4N2+ 12 243.054 0.34
244.0377 C11H6F4NO+ 12 244.038 -1.43
244.0617 C11H8F4N2+ 12 244.0618 -0.27
244.9851 C10H3ClF3NO+ 9 244.985 0.52
245.0095 C10H3F4NO2+ 11 245.0094 0.38
245.0453 C10H12ClNO4+ 12 245.0449 1.61
245.9928 C10H4ClF3NO+ 11 245.9928 -0.08
246.0174 C10H4F4NO2+ 11 246.0173 0.65
247.0071 C12H5ClFN2O+ 11 247.0069 0.89
251.0428 C12H6F3N2O+ 12 251.0427 0.39
252.0505 C12H7F3N2O+ 12 252.0505 0.16
253.0584 C12H8F3N2O+ 12 253.0583 0.25
254.0465 C8H12ClFN2O4+ 11 254.0464 0.41
255.0537 C12H7F4N2+ 11 255.054 -1.22
257.0092 C11H3F4NO2+ 11 257.0094 -0.76
257.0332 C11H5F4N2O+ 13 257.0333 -0.07
259.024 C14H4F3NO+ 11 259.0239 0.28
259.0485 C11H7F4N2O+ 12 259.0489 -1.67
260.0084 C11H6ClF3NO+ 11 260.0085 -0.08
264.9913 C10H4ClF4NO+ 10 264.9912 0.44
265.0172 C15H4FNO3+ 11 265.017 0.75
266.0005 C15H5ClNO2+ 9 266.0003 0.67
267.0132 C12H6ClF2N2O+ 11 267.0131 0.44
269.0534 C12H8F3N2O2+ 10 269.0532 0.62
269.9928 C12H4ClF3NO+ 10 269.9928 0.11
270.0166 C12H6ClF3N2+ 11 270.0166 0.08
270.0413 C12H6F4N2O+ 12 270.0411 0.8
271.0489 C12H7F4N2O+ 12 271.0489 0.08
271.9959 C11H4ClF3N2O+ 11 271.9959 0.04
272.0566 C12H8F4N2O+ 12 272.0567 -0.29
273.0039 C11H5ClF3N2O+ 11 273.0037 0.56
274.9995 C11H4ClF4N2+ 11 274.9994 0.48
279.0305 C11H8ClF4N2+ 12 279.0307 -0.77
283.05 C15H11ClF3+ 10 283.0496 1.32
283.0678 C16H9F2N2O+ 9 283.0677 0.24
284.0401 C12H7F3N2O3+ 8 284.0403 -0.89
285.0039 C12H5ClF3N2O+ 10 285.0037 0.75
286.0115 C12H6ClF3N2O+ 11 286.0115 -0.14
287.0194 C12H7ClF3N2O+ 10 287.0194 0.03
289.9993 C12H5ClF4NO+ 7 289.999 0.89
292.0021 C11H5ClF4N2O+ 10 292.0021 -0.02
299.0437 C13H7F4N2O2+ 10 299.0438 -0.45
305.0102 C12H6ClF4N2O+ 8 305.0099 0.74
306.0181 C12H7ClF4N2O+ 7 306.0178 1.1
307.0256 C12H8ClF4N2O+ 8 307.0256 0.17
317.0101 C13H6ClF4N2O+ 8 317.0099 0.41
PK$NUM_PEAK: 366
PK$PEAK: m/z int. rel.int.
53.0021 8803.5 18
54.0338 8446 17
55.0179 5915.6 12
57.0135 36491.9 75
59.0492 5407 11
62.0151 2605.1 5
62.9632 19136 39
63.0228 15786 32
64.0182 53196.1 110
66.0151 2794.8 5
66.0336 3577.2 7
66.9745 8286.3 17
67.0416 4717.3 9
68.9946 20883 43
69.0133 3908.4 8
70.0087 2473.8 5
70.0213 5579.8 11
70.0288 2904.8 6
71.0291 30078.4 62
72.0244 3298.4 6
72.9839 47377.5 98
74.0151 20857.6 43
75.0041 48722.8 100
75.023 7868.7 16
76.0181 7538.5 15
77.0022 6586.2 13
77.0196 21204.9 43
78.0338 3170.9 6
79.0178 9075.2 18
81.0135 31533.8 65
81.0335 4904.8 10
82.0287 7358.6 15
83.0292 149033.2 308
84.0244 5427.3 11
84.9839 41950.3 86
85.0323 6309 13
86.9633 29641 61
88.0119 2799.7 5
88.0182 4393.6 9
89.0198 112002.1 232
90.0338 7537.2 15
90.9745 20228.1 41
91.0177 5644.4 11
93.0135 15932.6 33
94.0213 8347 17
95.0102 6345.2 13
96.0244 11840.4 24
96.0368 4558.9 9
96.0445 3855.3 7
96.984 28648.4 59
97.0085 5872.9 12
98.0402 9126.2 18
98.9996 135339.5 280
99.0241 10654.8 22
100.0187 9180 19
101.0198 179397.5 371
102.0464 4428.6 9
103.9822 3369.8 6
104.0131 4326.1 8
104.0307 37043.7 76
104.0496 4397 9
104.9903 16536.7 34
106.0287 11419.2 23
106.9695 4322.5 8
107.0103 12488.3 25
107.0291 8040.2 16
108.0244 90955.2 188
108.984 174733.5 362
109.0322 76788.9 159
110.0402 9254.9 19
111.0241 62879.7 130
111.0479 6186.6 12
111.9947 4671.8 9
112.0318 15373.9 31
112.9787 16694.8 34
113.0397 7569.5 15
114.0105 4719.2 9
114.015 76327 158
114.035 19720.4 40
114.9743 3172.3 6
116.0307 110084.9 228
116.9902 354760.9 735
117.998 5089.6 10
118.0289 8542.9 17
119.0305 14795.8 30
120.0242 6940.2 14
120.037 3582.4 7
120.0442 3184.7 6
121.026 81644.3 169
121.0321 7961.6 16
121.0449 6754.9 13
122.0213 12625.1 26
122.0401 50421.3 104
122.9994 3821.2 7
123.024 5745 11
123.0353 16086.1 33
123.0479 12236.4 25
123.9949 88473 183
124.0194 10404.9 21
124.0365 6331.2 13
126.0105 5646.3 11
126.0152 5655.4 11
126.035 85924.4 178
126.9945 29213.9 60
127.0419 6806.9 14
128.0306 10250.4 21
128.0497 10513.1 21
128.9902 253061.8 524
129.0344 15152.5 31
129.9981 21789.8 45
130.0527 5494.3 11
130.9697 3413.3 7
130.9933 5596.1 11
132.0011 11114.7 23
132.0254 61805.1 128
132.9852 9924.7 20
133.0455 12622.2 26
134.0212 44427.3 92
134.0401 11220.5 23
135.029 17995.7 37
135.0479 25285.2 52
135.9949 4090.7 8
136.0194 9457.8 19
136.0316 3521.1 7
136.037 9611.4 19
136.0432 13863.4 28
136.0556 5391.3 11
137.0273 24932.8 51
138.035 39244.7 81
139.0059 4458.1 9
139.0181 4872.5 10
139.03 3231.4 6
140.0309 3045.9 6
140.0507 11642.7 24
141.026 25723.9 53
141.9856 9778.6 20
142.0052 20566 42
142.029 3488 7
143.0059 18254.1 37
143.0504 7976.2 16
144.0011 186619.3 386
144.0255 42501.4 88
144.9852 27186.1 56
145.0093 41522 86
145.0326 3760.1 7
145.9929 10331.2 21
146.016 4838.2 10
146.0216 7472.7 15
146.0406 15363.1 31
146.0527 30487.1 63
147.0008 39679.3 82
147.0294 5252.9 10
147.0353 26257.1 54
147.048 12468.7 25
147.0607 9726 20
148.0193 5160.7 10
148.0305 17551.6 36
148.0369 20933.2 43
148.0557 51341.2 106
149.0265 4232.9 8
149.0329 4021.7 8
149.0397 8246.6 17
149.0512 3690.3 7
150.0105 4548.1 9
150.0349 27377.3 56
151.0295 3032.3 6
151.0358 6246.6 12
151.0426 41148.8 85
151.99 16124.4 33
152.0138 5358.2 11
152.0312 18494.6 38
152.0506 8470 17
153.0387 5483.1 11
153.0449 12116.2 25
154.0055 17246 35
154.0295 8069.8 16
154.0527 16408.3 34
155.0604 182195.6 377
156.0012 45393.7 94
156.0182 4294.7 8
156.0249 4545.2 9
156.0681 5107.8 10
156.9854 97792.1 202
156.9964 299861.2 621
158.0166 6125.9 12
158.0399 13117.4 27
159.0358 6535.1 13
159.0478 12518.1 25
160.0431 9011.6 18
161.0511 6505.7 13
162.0104 21721.2 45
162.035 47686.7 98
163.0236 14692.2 30
163.0298 5155.6 10
164.0012 17469.9 36
164.0251 4477.3 9
164.0317 39337.7 81
164.0383 9021.8 18
164.0507 9242.4 19
166.0465 5100.3 10
167.0057 17709.1 36
168.0013 21411.8 44
169.0089 16480.4 34
169.0259 23129.5 47
170.0167 110777.3 229
170.9882 14407.8 29
171.0119 5236 10
171.0549 3912.1 8
171.996 42283.2 87
172.037 6048.1 12
173.0039 72515.2 150
173.0511 120511.7 249
174.0114 9096.6 18
174.0352 15761.9 32
174.0588 125402.2 259
175.0167 4004.1 8
175.0352 10821.6 22
175.0429 14622.8 30
175.0666 67930.5 140
176.0308 114136.1 236
176.0502 17843.7 36
177.0385 55834.4 115
177.0463 4101.3 8
177.0583 11006.5 22
178.0055 9100 18
178.0338 3398 7
178.0465 5612.9 11
179.0427 61099.4 126
180.0257 3483.8 7
181.0404 10391.9 21
182.0171 13327.2 27
182.0211 17050.5 35
182.0478 5564.7 11
183.0372 27568.1 57
183.0554 22974.2 47
183.996 28667.5 59
184.0434 67005.9 138
185.004 45958.8 95
185.0275 3701.1 7
185.0514 8241.8 17
186.0117 18027.2 37
186.0422 8326.5 17
186.0587 5315.6 11
187.0303 5860.9 12
188.0392 2998.9 6
188.0505 11280.3 23
189.0212 31490.7 65
189.0466 5573.1 11
190.0061 4770.6 9
190.0203 4374.5 9
190.0293 40183.5 83
190.9869 8078.8 16
191.0414 11508.2 23
192.0011 38993.1 80
192.0256 14329.9 29
193.009 9099.4 18
194.0414 13045.2 27
195.0123 12675.7 26
195.042 30927.2 64
195.9962 43481.8 90
196.9914 28321.3 58
197.0444 41781.4 86
197.9993 270304.9 560
199.0071 52706.4 109
199.048 25099.3 52
199.9908 15299 31
202.0538 118973.9 246
203.0425 114612.5 237
203.0616 234291.3 485
204.0495 281387.3 583
205.0333 24763.2 51
205.0569 25987.5 53
206.0414 7190.8 14
207.0118 8942.5 18
207.0281 6328.4 13
208.0202 12321.3 25
211.0192 29033 60
212.007 37028.7 76
212.0382 11668.5 24
213.0461 6132.4 12
214.0067 6574.6 13
215.0018 20408.4 42
215.0421 3550 7
216.0431 62316.8 129
217.0395 3174 6
217.9979 40284.5 83
218.0241 20340.4 42
219.9962 12622.1 26
220.0196 7048.7 14
221.0038 4587.2 9
221.0519 26281.9 54
222.0118 11235.9 23
223.0071 50708.3 105
223.0478 326048.6 675
223.9908 9717.6 20
224.0556 168934.4 350
225.0395 40539.7 84
225.0633 17807.8 36
225.9866 26450.6 54
226.0272 44934.5 93
227.0334 21954.7 45
229.0169 5457.4 11
229.0386 31571.1 65
230.0219 6383.6 13
231.0372 43582.5 90
231.0556 6965.7 14
232.0438 28339.7 58
233.052 16252.9 33
235.0481 11462.9 23
236.0154 29108 60
237.0226 230002.7 476
238.0104 25496.9 52
238.0306 25602.9 53
239.0046 6531.3 13
239.0182 77968.8 161
240.0022 65392.3 135
241.0383 10641.1 22
241.0581 3090.4 6
241.9978 20628.1 42
242.0462 14208.8 29
243.0541 92265.5 191
244.0377 10800.1 22
244.0617 21424.4 44
244.9851 7436.5 15
245.0095 8627.7 17
245.0453 15598.3 32
245.9928 26228.7 54
246.0174 6114.1 12
247.0071 50633.8 104
251.0428 337672 699
252.0505 103801.1 215
253.0584 33424.6 69
254.0465 7627.3 15
255.0537 13540.8 28
257.0092 5435 11
257.0332 71335.9 147
259.024 38052 78
259.0485 6293.5 13
260.0084 28175.1 58
264.9913 53618.1 111
265.0172 10750.9 22
266.0005 12063.2 25
267.0132 92103.9 190
269.0534 8290.4 17
269.9928 9973.3 20
270.0166 6709.7 13
270.0413 10534.7 21
271.0489 482045.1 999
271.9959 30309.4 62
272.0566 50355.8 104
273.0039 15587.9 32
274.9995 3740.9 7
279.0305 14889.5 30
283.05 3739.8 7
283.0678 14279.1 29
284.0401 23936.5 49
285.0039 31148.9 64
286.0115 11751.6 24
287.0194 114518.1 237
289.9993 40075.5 83
292.0021 113535 235
299.0437 40285.8 83
305.0102 22855.5 47
306.0181 10956.4 22
307.0256 70123.4 145
317.0101 23569.2 48
//
