ACCESSION: MSBNK-Eawag-EQ317405
RECORD_TITLE: Oxyfluorfen; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3174
CH$NAME: Oxyfluorfen
CH$NAME: 2-chloranyl-1-(3-ethoxy-4-nitro-phenoxy)-4-(trifluoromethyl)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClF3NO4
CH$EXACT_MASS: 361.03287
CH$SMILES: Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F
CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3
CH$LINK: CAS
42874-03-3
CH$LINK: PUBCHEM
CID:39327
CH$LINK: INCHIKEY
OQMBBFQZGJFLBU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35974
CH$LINK: COMPTOX
DTXSID7024241
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 362.0402
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-01ql-1940000000-f5d56ee169d1830af488
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.38
57.0137 C3H2F+ 1 57.0135 2.72
63.023 C5H3+ 1 63.0229 0.37
64.0183 C4H2N+ 1 64.0182 2.57
65.0261 C4H3N+ 1 65.026 1.22
65.0387 C5H5+ 1 65.0386 2.36
67.0179 C4H3O+ 1 67.0178 1.62
67.0417 C4H5N+ 1 67.0417 1.18
68.0132 C3H2NO+ 1 68.0131 2.06
68.9947 CF3+ 1 68.9947 0.71
68.9971 C3HO2+ 1 68.9971 -0.08
72.9839 C3H2Cl+ 1 72.984 -1.15
76.0182 C5H2N+ 1 76.0182 -0.2
77.026 C5H3N+ 1 77.026 0.64
77.0385 C6H5+ 1 77.0386 -0.73
78.0339 C5H4N+ 1 78.0338 0.83
78.0464 C6H6+ 1 78.0464 0.11
79.0178 C5H3O+ 1 79.0178 -0.14
80.0133 C4H2NO+ 1 80.0131 2.12
81.0135 C5H2F+ 1 81.0135 -0.68
84.9651 CClF2+ 1 84.9651 -0.71
89.0386 C7H5+ 1 89.0386 0.38
91.0542 C7H7+ 1 91.0542 -0.07
93.0209 C5H3NO+ 1 93.0209 -0.49
93.9924 C4NO2+ 1 93.9924 0.59
94.0288 C5H4NO+ 1 94.0287 0.32
95.0366 C5H5NO+ 1 95.0366 0.79
95.0492 C6H7O+ 2 95.0491 0.51
96.008 C4H2NO2+ 1 96.008 -0.05
96.0444 C5H6NO+ 1 96.0444 0
96.9841 C5H2Cl+ 1 96.984 1.61
99.0042 C5HF2+ 1 99.0041 1.38
104.0131 C6H2NO+ 1 104.0131 0
105.0448 C6H5N2+ 1 105.0447 1.19
107.0128 C6H3O2+ 2 107.0128 0.69
108.0369 C7H5F+ 1 108.037 -0.92
108.9839 C6H2Cl+ 1 108.984 -0.22
113.0197 C6H3F2+ 1 113.0197 -0.11
113.0386 C9H5+ 1 113.0386 -0.06
116.9901 C5H3ClF+ 1 116.9902 -0.53
120.0371 C8H5F+ 1 120.037 1.17
124.0074 C7H5Cl+ 1 124.0074 0.01
124.0394 C6H6NO2+ 1 124.0393 0.61
126.0465 C10H6+ 1 126.0464 0.62
127.0416 C9H5N+ 1 127.0417 -0.48
128.0496 C9H6N+ 1 128.0495 1.13
128.0621 C10H8+ 1 128.0621 0.46
131.0104 C6H2F3+ 1 131.0103 0.37
131.0292 C9H4F+ 1 131.0292 0.04
132.0181 C6H3F3+ 1 132.0181 0.1
132.0369 C9H5F+ 1 132.037 -0.83
133.0448 C9H6F+ 1 133.0448 -0.11
136.0074 C8H5Cl+ 1 136.0074 -0.51
136.0319 C8H5FO+ 2 136.0319 0.04
138.0277 C8H4F2+ 1 138.0276 0.74
138.0338 C10H4N+ 1 138.0338 -0.26
139.0416 C10H5N+ 1 139.0417 -0.58
139.0547 C11H7+ 2 139.0542 3.4
140.0494 C10H6N+ 1 140.0495 -0.54
141.0143 C7H3F2O+ 1 141.0146 -2.54
141.057 C10H7N+ 1 141.0573 -1.99
141.0698 C11H9+ 1 141.0699 -0.47
143.0057 C7H5ClF+ 1 143.0058 -1.07
143.0368 C9H5NO+ 1 143.0366 1.78
144.0182 C7H3F3+ 1 144.0181 0.3
144.0368 C10H5F+ 1 144.037 -1.53
145.0258 C7H4F3+ 1 145.026 -0.84
146.9808 C6H2ClF2+ 1 146.9808 0.54
146.9998 C9H4Cl+ 1 146.9996 0.99
147.0477 C9H6FN+ 1 147.0479 -1.28
148.0075 C9H5Cl+ 1 148.0074 0.28
148.0181 C11H2N+ 1 148.0182 -0.71
149.015 C9H6Cl+ 1 149.0153 -1.91
151.0354 C9H5F2+ 1 151.0354 0.11
152.0023 C8H5ClO+ 1 152.0023 -0.49
156.0182 C8H3F3+ 2 156.0181 0.15
156.0243 C10H3FN+ 1 156.0244 -0.41
156.0443 C10H6NO+ 1 156.0444 -0.77
156.9963 C9FNO+ 2 156.9958 3.04
157.0259 C8H4F3+ 2 157.026 -0.39
157.0322 C10H4FN+ 1 157.0322 -0.18
157.0522 C10H7NO+ 1 157.0522 -0.22
158.0336 C8H5F3+ 1 158.0338 -0.93
158.04 C10H5FN+ 1 158.0401 -0.34
158.9808 C7H2ClF2+ 1 158.9808 0.5
159.0165 C6H2F3N2+ 3 159.0165 0.51
159.0477 C10H6FN+ 1 159.0479 -0.94
160.0319 C10H5FO+ 2 160.0319 -0.15
161.0198 C10H3F2+ 1 161.0197 0.66
161.0267 C9H4FNO+ 2 161.0271 -2.63
162.0276 C10H4F2+ 1 162.0276 0.26
162.9949 C9H4ClO+ 2 162.9945 2.03
163.0232 C9H3F2N+ 2 163.0228 2.66
164.043 C10H6F2+ 1 164.0432 -1.51
164.9909 C6H4ClF2O+ 2 164.9913 -2.58
166.987 C6H3ClF3+ 1 166.987 -0.11
167.0058 C9H5ClF+ 1 167.0058 -0.43
168.0013 C8H4ClFN+ 3 168.0011 1.48
168.0245 C11H3FN+ 1 168.0244 0.39
168.0444 C11H6NO+ 1 168.0444 0.06
168.0567 C12H8O+ 2 168.057 -1.29
169.0258 C9H4F3+ 2 169.026 -0.78
169.0323 C11H4FN+ 1 169.0322 0.54
169.0519 C11H7NO+ 1 169.0522 -1.81
170.0337 C9H5F3+ 2 170.0338 -0.62
170.0409 C11H5FN+ 2 170.0401 4.92
172.0315 C11H5FO+ 2 172.0319 -2.29
173.0511 C10H6FN2+ 1 173.051 0.79
174.0103 C10H5ClN+ 3 174.0105 -0.94
174.9754 C7H2ClF2O+ 1 174.9757 -1.52
174.9868 C6F3NO2+ 1 174.9876 -4.37
175.0187 C10H6ClN+ 4 175.0183 1.95
175.0351 C11H5F2+ 1 175.0354 -1.73
175.0423 C10H6FNO+ 2 175.0428 -2.76
176.002 C10H5ClO+ 1 176.0023 -1.9
176.0306 C10H4F2N+ 1 176.0306 -0.24
176.9913 C7H4ClF2O+ 1 176.9913 -0.43
176.9988 C6H5ClFNO2+ 3 176.9987 0.42
177.0388 C10H5F2N+ 2 177.0385 2.16
177.0511 C11H7F2+ 1 177.051 0.38
178.9869 C7H3ClF3+ 1 178.987 -0.27
180.013 C10H6ClF+ 1 180.0137 -3.43
181.0258 C10H4F3+ 2 181.026 -0.95
182.0221 C5H9ClNO4+ 2 182.0215 3.51
182.0337 C10H5F3+ 2 182.0338 -0.31
183.0292 C5H10ClNO4+ 2 183.0293 -0.42
183.0416 C10H6F3+ 2 183.0416 -0.28
184.0519 C12H8O2+ 2 184.0519 0.21
184.9965 C9H4ClF2+ 1 184.9964 0.27
185.0203 C9H4F3O+ 2 185.0209 -3
186.0158 C8H3F3NO+ 2 186.0161 -1.64
186.0285 C9H5F3O+ 2 186.0287 -1.03
186.0546 C11H8NO2+ 1 186.055 -1.69
187.0428 C11H6FNO+ 1 187.0428 0.09
188.0305 C11H4F2N+ 1 188.0306 -0.49
188.0507 C11H7FNO+ 1 188.0506 0.54
189.0384 C11H5F2N+ 1 189.0385 -0.2
190.0463 C11H6F2N+ 1 190.0463 0.2
190.987 C8H3ClF3+ 1 190.987 -0.1
191.0126 C13H3O2+ 2 191.0128 -0.82
191.0411 C10H5F2N2+ 1 191.0415 -2.1
192.0012 C10H4ClFN+ 3 192.0011 0.46
193.0028 C8H5ClF3+ 1 193.0026 0.73
193.9741 C7H2ClF3O+ 1 193.9741 0.16
194.0337 C11H5F3+ 2 194.0338 -0.55
194.9823 C7H3ClF3O+ 1 194.9819 2.19
195.0416 C11H6F3+ 2 195.0416 -0.21
195.9896 C7H4ClF3O+ 1 195.9897 -0.76
196.0375 C6H11ClNO4+ 2 196.0371 2.08
196.0496 C11H7F3+ 1 196.0494 0.99
197.0208 C10H4F3O+ 2 197.0209 -0.38
197.0451 C6H12ClNO4+ 2 197.0449 0.93
197.0591 C13H9O2+ 1 197.0597 -3.07
197.9919 C9H3ClF2N+ 4 197.9917 1.11
198.0045 C10H5ClF2+ 2 198.0042 1.13
198.0352 C12H5FNO+ 2 198.035 1.27
200.0445 C10H7F3O+ 2 200.0444 0.85
200.9982 C11H2FO3+ 3 200.9982 -0.04
201.986 C11F2O2+ 3 201.9861 -0.28
202.0056 C11H5ClNO+ 4 202.0054 0.7
203.0132 C11H6ClNO+ 3 203.0132 -0.16
203.9829 C8H2ClF3N+ 1 203.9822 3.39
203.9949 C9H4ClF3+ 1 203.9948 0.23
205.0019 C9H5ClF3+ 1 205.0026 -3.41
205.0336 C11H5F2NO+ 2 205.0334 0.97
205.046 C12H7F2O+ 2 205.0459 0.11
206.0207 C11H3F3N+ 2 206.0212 -2.38
206.0413 C11H6F2NO+ 2 206.0412 0.65
207.0292 C7H10ClNO4+ 2 207.0293 -0.47
207.0414 C12H6F3+ 2 207.0416 -1.21
209.021 C11H4F3O+ 2 209.0209 0.55
209.0447 C11H6F3N+ 2 209.0447 -0.07
209.0574 C12H8F3+ 1 209.0573 0.62
210.0287 C11H5F3O+ 2 210.0287 0.09
211.0119 C11H6ClF2+ 1 211.0121 -0.57
211.0235 C10H4F3NO+ 2 211.0239 -2.04
211.0603 C11H8F3N+ 1 211.0603 -0.03
212.0324 C10H5F3NO+ 1 212.0318 3.14
212.9923 C7H5ClF3O2+ 2 212.9925 -0.55
214.9872 C10H3ClF3+ 1 214.987 0.94
215.9947 C10H4ClF3+ 1 215.9948 -0.62
216.0256 C12H4F2NO+ 1 216.0255 0.11
217.0026 C10H5ClF3+ 1 217.0026 0.05
217.0334 C12H5F2NO+ 2 217.0334 0.31
217.0457 C13H7F2O+ 2 217.0459 -1.05
218.0413 C12H6F2NO+ 2 218.0412 0.29
219.0329 C11H6FNO3+ 2 219.0326 1.22
220.9812 C8H4ClF2O3+ 2 220.9812 0.21
221.993 C8H4ClF3NO+ 2 221.9928 0.84
222.9769 C8H3ClF3O2+ 1 222.9768 0.28
223.0366 C12H6F3O+ 2 223.0365 0.42
223.0473 C10H9NO5+ 3 223.0475 -1.05
224.0314 C11H5F3NO+ 2 224.0318 -1.54
224.9913 C11H4ClF2O+ 2 224.9913 -0.25
225.0287 C9H9ClF3O+ 2 225.0289 -0.86
225.0396 C11H6F3NO+ 1 225.0396 0.09
225.0521 C12H8F3O+ 3 225.0522 -0.25
225.9864 C10H3ClF2NO+ 4 225.9866 -0.9
229.0029 C11H5ClF3+ 1 229.0026 1.01
230.01 C11H6ClF3+ 1 230.0105 -2.15
231.9962 C12H4ClFNO+ 4 231.996 0.97
232.9979 C10H5ClF3O+ 1 232.9976 1.4
233.0409 C13H7F2O2+ 4 233.0409 0.16
234.0157 C12H3F3NO+ 2 234.0161 -1.77
235.0241 C12H4F3NO+ 1 235.0239 0.72
236.0319 C12H5F3NO+ 1 236.0318 0.49
237.0398 C12H6F3NO+ 1 237.0396 0.93
238.0473 C12H7F3NO+ 2 238.0474 -0.44
238.06 C13H9F3O+ 2 238.06 -0.05
239.0551 C12H8F3NO+ 2 239.0552 -0.67
239.9791 C8H4ClF3O3+ 2 239.9796 -1.99
241.9978 C11H4ClF3N+ 2 241.9979 -0.4
243.9896 C11H4ClF3O+ 2 243.9897 -0.65
245.9928 C10H4ClF3NO+ 3 245.9928 -0.09
249.0238 C12H5F2NO3+ 2 249.0232 2.25
249.0521 C14H8F3O+ 2 249.0522 -0.26
249.9865 C12H3ClF2NO+ 5 249.9866 -0.34
252.0022 C12H5ClF2NO+ 5 252.0022 -0.14
254.0426 C12H7F3NO2+ 1 254.0423 1.18
256.9984 C12H5ClF3O+ 1 256.9976 3.1
263.043 C15H10ClF2+ 1 263.0434 -1.41
265.0471 C14H8F3O2+ 3 265.0471 0
272.9927 C12H5ClF3O2+ 1 272.9925 1
274.0244 C12H8ClF3NO+ 2 274.0241 0.98
282.0374 C13H7F3NO3+ 1 282.0373 0.62
284.9921 C13H5ClF3O2+ 1 284.9925 -1.12
300.0036 C13H6ClF3NO2+ 1 300.0034 0.64
301.0235 C14H9ClF3O2+ 1 301.0238 -0.99
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
53.0024 93956.3 26
57.0137 9281.4 2
63.023 22819.2 6
64.0183 50221.5 14
65.0261 301225.8 85
65.0387 61232.5 17
67.0179 13248.9 3
67.0417 20607.2 5
68.0132 22344.3 6
68.9947 75193.9 21
68.9971 88932.7 25
72.9839 10623.3 3
76.0182 619526.2 176
77.026 13620.5 3
77.0385 39544.5 11
78.0339 40134.3 11
78.0464 201654.7 57
79.0178 169087.4 48
80.0133 13839.3 3
81.0135 78126.2 22
84.9651 11735.5 3
89.0386 21686.5 6
91.0542 14013 3
93.0209 415040.4 118
93.9924 13232.3 3
94.0288 14683.3 4
95.0366 51217.1 14
95.0492 14871.8 4
96.008 43017.1 12
96.0444 49093 13
96.9841 17954.1 5
99.0042 12451.4 3
104.0131 40722.7 11
105.0448 14297.1 4
107.0128 123575 35
108.0369 39996.9 11
108.9839 14564.9 4
113.0197 15876.2 4
113.0386 255050.8 72
116.9901 14329.8 4
120.0371 20419.1 5
124.0074 39758.7 11
124.0394 68601.3 19
126.0465 12345.8 3
127.0416 21179.5 6
128.0496 107332.1 30
128.0621 56394.3 16
131.0104 43187.7 12
131.0292 12945.1 3
132.0181 892108.8 253
132.0369 100979.5 28
133.0448 18244 5
136.0074 40238.5 11
136.0319 76789.6 21
138.0277 51438.4 14
138.0338 64415.6 18
139.0416 59688.6 16
139.0547 14181.2 4
140.0494 3512714.7 999
141.0143 46604 13
141.057 44297.7 12
141.0698 55679.8 15
143.0057 33382.5 9
143.0368 11008.5 3
144.0182 210596.2 59
144.0368 94377.9 26
145.0258 14863.6 4
146.9808 48151.3 13
146.9998 36698.3 10
147.0477 40820.1 11
148.0075 152947.5 43
148.0181 46065.2 13
149.015 30662.3 8
151.0354 100762.4 28
152.0023 118261.4 33
156.0182 230428.2 65
156.0243 22195.4 6
156.0443 69467.5 19
156.9963 63892.8 18
157.0259 19207 5
157.0322 14661.5 4
157.0522 87455.8 24
158.0336 125309.7 35
158.04 541958.7 154
158.9808 63788.8 18
159.0165 80415.4 22
159.0477 41369.5 11
160.0319 126093.4 35
161.0198 108012.1 30
161.0267 18568 5
162.0276 519145 147
162.9949 22604.4 6
163.0232 91533.2 26
164.043 9279.3 2
164.9909 86213.1 24
166.987 536123.5 152
167.0058 175062.7 49
168.0013 72136.1 20
168.0245 97815.3 27
168.0444 205090 58
168.0567 16124.4 4
169.0258 252822.4 71
169.0323 191785.5 54
169.0519 74975.9 21
170.0337 249160.8 70
170.0409 14976.9 4
172.0315 118460.1 33
173.0511 15460.6 4
174.0103 205835.4 58
174.9754 22925.9 6
174.9868 284330.5 80
175.0187 67376.7 19
175.0351 44581.7 12
175.0423 14300.3 4
176.002 602419.9 171
176.0306 113164.2 32
176.9913 260618.8 74
176.9988 17000.6 4
177.0388 21239.3 6
177.0511 157121.7 44
178.9869 1327087.9 377
180.013 49494.3 14
181.0258 92836.9 26
182.0221 150521 42
182.0337 2026705.3 576
183.0292 120137.5 34
183.0416 152863.3 43
184.0519 644624.7 183
184.9965 102907.2 29
185.0203 11688.7 3
186.0158 25099 7
186.0285 278092.4 79
186.0546 92754.3 26
187.0428 995582.7 283
188.0305 82800 23
188.0507 66247.8 18
189.0384 1869454.1 531
190.0463 158198.5 44
190.987 113375.2 32
191.0126 12249.2 3
191.0411 70687.5 20
192.0012 185573.4 52
193.0028 46640.1 13
193.9741 49424.1 14
194.0337 11136.4 3
194.9823 67418.9 19
195.0416 359279.8 102
195.9896 37761.6 10
196.0375 127490.6 36
196.0496 39521.7 11
197.0208 45597.1 12
197.0451 100968.9 28
197.0591 53338.7 15
197.9919 15645.7 4
198.0045 13232.6 3
198.0352 210174.7 59
200.0445 62150.3 17
200.9982 114314.4 32
201.986 11783.3 3
202.0056 53275.3 15
203.0132 517243.8 147
203.9829 48828.9 13
203.9949 203714.8 57
204.0214 106804.7694 30
205.0019 16967.6 4
205.0336 52036.7 14
205.046 20777.3 5
206.0207 57403 16
206.0413 109123 31
207.0292 572133.6 162
207.0414 91066.6 25
208.037 244725.688 69
209.021 60090.8 17
209.0447 126266 35
209.0574 42263.4 12
210.0287 1873408.4 532
211.0119 44203.6 12
211.0235 21262 6
211.0603 84555.5 24
212.0324 11606.1 3
212.9923 12364.3 3
214.9872 45482.7 12
215.9947 16747.8 4
216.0256 206620.4 58
217.0026 192968.5 54
217.0334 43927.1 12
217.0457 18643.6 5
218.0413 1386264.4 394
219.0329 19877.5 5
220.9812 61297.2 17
221.993 15832.9 4
222.9769 624835.3 177
223.0366 398828.8 113
223.0473 41821 11
224.0314 39369.6 11
224.9913 295238.5 83
225.0287 21923.1 6
225.0396 91032.7 25
225.0521 131316.1 37
225.9864 38848.6 11
229.0029 59430.5 16
230.01 66657.5 18
231.9962 20432.3 5
232.9979 41842.6 11
233.0409 362457 103
234.0157 16251.6 4
235.0241 169317.2 48
236.0319 486183.2 138
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//
