ACCESSION: MSBNK-Eawag-EQ317404
RECORD_TITLE: Oxyfluorfen; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-000i-0690000000-0e5f57bbad79c2ecbee6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 2 53.0022 4.51
64.0183 C4H2N+ 1 64.0182 1.95
65.0261 C4H3N+ 1 65.026 1.22
65.0386 C5H5+ 1 65.0386 0.82
67.0178 C4H3O+ 1 67.0178 -1.21
67.0417 C4H5N+ 1 67.0417 1.04
68.0132 C3H2NO+ 1 68.0131 1.47
68.9947 CF3+ 1 68.9947 0.27
68.9971 C3HO2+ 1 68.9971 0.35
75.0104 C5HN+ 1 75.0104 0.79
76.0182 C5H2N+ 1 76.0182 -0.07
77.0261 C5H3N+ 1 77.026 1.81
78.0339 C5H4N+ 1 78.0338 0.44
78.0464 C6H6+ 1 78.0464 0.24
79.0178 C5H3O+ 1 79.0178 -1.15
80.0128 C4H2NO+ 1 80.0131 -3.88
88.9788 C3H2ClO+ 1 88.9789 -0.66
89.0385 C7H5+ 1 89.0386 -0.41
93.0209 C5H3NO+ 1 93.0209 -0.38
93.9924 C4NO2+ 1 93.9924 0.06
94.0288 C5H4NO+ 1 94.0287 0.42
95.0366 C5H5NO+ 1 95.0366 -0.16
96.008 C4H2NO2+ 1 96.008 0.26
96.0445 C5H6NO+ 1 96.0444 0.73
104.013 C6H2NO+ 1 104.0131 -0.87
107.0129 C6H3O2+ 2 107.0128 0.88
113.0386 C9H5+ 1 113.0386 0.12
120.0079 C6H2NO2+ 1 120.008 -0.46
124.0393 C6H6NO2+ 1 124.0393 0.04
128.0494 C9H6N+ 1 128.0495 -0.9
131.0103 C6H2F3+ 1 131.0103 -0.47
132.0181 C6H3F3+ 1 132.0181 -0.05
136.0317 C8H5FO+ 2 136.0319 -1.21
140.0494 C10H6N+ 1 140.0495 -0.61
144.0181 C7H3F3+ 1 144.0181 0.03
144.037 C10H5F+ 1 144.037 0
146.9809 C6H2ClF2+ 1 146.9808 1.22
148.0073 C9H5Cl+ 1 148.0074 -1.01
149.0152 C9H6Cl+ 1 149.0153 -0.57
151.0358 C9H5F2+ 2 151.0354 2.69
152.0024 C8H5ClO+ 1 152.0023 0.3
156.0181 C8H3F3+ 2 156.0181 -0.23
156.0442 C10H6NO+ 1 156.0444 -1.16
156.9964 C9FNO+ 2 156.9958 3.55
157.0256 C8H4F3+ 2 157.026 -2.36
157.0519 C10H7NO+ 1 157.0522 -1.82
158.0338 C8H5F3+ 1 158.0338 0.28
158.0399 C10H5FN+ 1 158.0401 -0.72
158.9808 C7H2ClF2+ 1 158.9808 0.31
159.0478 C10H6FN+ 1 159.0479 -0.31
160.0132 C7H3F3O+ 2 160.0131 0.93
160.0319 C10H5FO+ 2 160.0319 -0.03
161.0201 C10H3F2+ 1 161.0197 2.03
162.0275 C10H4F2+ 1 162.0276 -0.42
162.9944 C9H4ClO+ 1 162.9945 -0.48
163.0232 C9H3F2N+ 2 163.0228 2.59
164.0434 C10H6F2+ 1 164.0432 0.93
164.9915 C6H4ClF2O+ 1 164.9913 0.94
166.987 C6H3ClF3+ 1 166.987 -0.17
167.0057 C9H5ClF+ 1 167.0058 -0.73
168.001 C8H4ClFN+ 3 168.0011 -0.37
168.0242 C11H3FN+ 1 168.0244 -1.03
168.0444 C11H6NO+ 1 168.0444 -0.12
169.0257 C9H4F3+ 2 169.026 -1.55
169.0322 C11H4FN+ 1 169.0322 0.07
170.0337 C9H5F3+ 2 170.0338 -0.68
172.0317 C11H5FO+ 2 172.0319 -0.9
174.0104 C10H5ClN+ 3 174.0105 -0.31
174.9756 C7H2ClF2O+ 1 174.9757 -0.26
174.9869 C6F3NO2+ 1 174.9876 -3.8
175.0184 C10H6ClN+ 3 175.0183 0.18
176.0022 C10H5ClO+ 1 176.0023 -0.7
176.0306 C10H4F2N+ 1 176.0306 -0.47
176.9912 C7H4ClF2O+ 1 176.9913 -0.93
176.9988 C6H5ClFNO2+ 3 176.9987 0.36
177.0384 C10H5F2N+ 1 177.0385 -0.32
177.051 C11H7F2+ 1 177.051 -0.13
178.9869 C7H3ClF3+ 1 178.987 -0.5
180.0131 C10H6ClF+ 1 180.0137 -3.1
181.026 C10H4F3+ 2 181.026 0.38
182.022 C5H9ClNO4+ 2 182.0215 3.07
182.0337 C10H5F3+ 2 182.0338 -0.25
183.0416 C10H6F3+ 2 183.0416 0.1
184.052 C12H8O2+ 2 184.0519 0.43
184.9964 C9H4ClF2+ 1 184.9964 -0.33
186.0286 C9H5F3O+ 2 186.0287 -0.49
186.0355 C11H5FNO+ 2 186.035 2.7
186.0551 C11H8NO2+ 1 186.055 0.89
187.0428 C11H6FNO+ 1 187.0428 0.09
188.0306 C11H4F2N+ 1 188.0306 -0.33
189.0384 C11H5F2N+ 1 189.0385 -0.25
190.0465 C11H6F2N+ 2 190.0463 1.04
190.9868 C8H3ClF3+ 1 190.987 -1.25
191.013 C13H3O2+ 3 191.0128 1.17
191.0301 C11H5F2O+ 3 191.0303 -1.14
192.0012 C10H4ClFN+ 3 192.0011 0.46
193.003 C8H5ClF3+ 1 193.0026 2.08
193.9987 C7H4ClF3N+ 1 193.9979 4.39
194.9822 C7H3ClF3O+ 1 194.9819 1.62
195.9897 C7H4ClF3O+ 1 195.9897 -0.3
196.9965 C10H4ClF2+ 1 196.9964 0.55
197.0207 C10H4F3O+ 3 197.0209 -0.94
197.0447 C10H6F3N+ 2 197.0447 0.18
197.0591 C13H9O2+ 1 197.0597 -3.02
197.9916 C9H3ClF2N+ 3 197.9917 -0.25
198.0041 C10H5ClF2+ 1 198.0042 -0.84
198.0351 C12H5FNO+ 1 198.035 0.56
199.0365 C10H6F3O+ 2 199.0365 0.02
200.0443 C10H7F3O+ 2 200.0444 -0.4
200.9978 C11H4ClNO+ 4 200.9976 1.03
201.9859 C11F2O2+ 3 201.9861 -0.73
203.0132 C11H6ClNO+ 3 203.0132 -0.41
203.9829 C8H2ClF3N+ 1 203.9822 3.34
203.994 C9H4ClF3+ 1 203.9948 -4.19
204.0216 C11H5FO3+ 4 204.0217 -0.61
205.0025 C9H5ClF3+ 1 205.0026 -0.48
205.0336 C11H5F2NO+ 2 205.0334 1.26
205.9983 C8H4ClF3N+ 2 205.9979 2.05
206.0208 C11H3F3N+ 2 206.0212 -1.85
206.0415 C11H6F2NO+ 2 206.0412 1.33
207.0124 C10H3F2NO2+ 2 207.0126 -1
207.0291 C11H4F3N+ 2 207.029 0.36
208.0369 C11H5F3N+ 2 208.0369 0.38
209.0447 C11H6F3N+ 2 209.0447 0.12
209.0572 C12H8F3+ 1 209.0573 -0.48
210.0168 C10H3F3NO+ 1 210.0161 2.98
210.0287 C11H5F3O+ 2 210.0287 -0.1
211.0121 C11H6ClF2+ 2 211.0121 0.42
211.024 C10H4F3NO+ 1 211.0239 0.19
211.0603 C11H8F3N+ 1 211.0603 0.02
212.0324 C10H5F3NO+ 1 212.0318 3.04
212.9924 C7H5ClF3O2+ 1 212.9925 -0.18
214.9873 C10H3ClF3+ 1 214.987 1.31
216.0256 C12H4F2NO+ 1 216.0255 0.15
216.0371 C13H6F2O+ 1 216.0381 -4.83
217.0028 C10H5ClF3+ 1 217.0026 0.56
217.0334 C12H5F2NO+ 1 217.0334 0.08
217.9983 C9H4ClF3N+ 2 217.9979 1.94
218.0413 C12H6F2NO+ 2 218.0412 0.29
219.0081 C11H6ClNO2+ 3 219.0082 -0.4
220.9813 C8H4ClF2O3+ 2 220.9812 0.57
221.9927 C8H4ClF3NO+ 3 221.9928 -0.6
222.0118 C11H6ClFNO+ 4 222.0116 0.6
222.9769 C8H3ClF3O2+ 1 222.9768 0.19
223.0365 C12H6F3O+ 2 223.0365 -0.07
224.0076 C11H5ClF2N+ 4 224.0073 1.21
224.0317 C11H5F3NO+ 2 224.0318 -0.33
224.9913 C11H4ClF2O+ 2 224.9913 -0.25
225.0285 C9H9ClF3O+ 2 225.0289 -1.48
225.0396 C11H6F3NO+ 1 225.0396 -0.04
225.0521 C12H8F3O+ 3 225.0522 -0.38
229.0028 C11H5ClF3+ 1 229.0026 0.92
229.035 C10H6F3NO2+ 1 229.0345 2.08
230.0107 C11H6ClF3+ 1 230.0105 1.07
231.9961 C12H4ClFNO+ 4 231.996 0.36
232.998 C10H5ClF3O+ 1 232.9976 1.7
233.0408 C13H7F2O2+ 3 233.0409 -0.31
234.0162 C12H3F3NO+ 1 234.0161 0.36
235.024 C12H4F3NO+ 1 235.0239 0.26
236.0318 C12H5F3NO+ 2 236.0318 0.06
237.0396 C12H6F3NO+ 2 237.0396 0.13
238.0473 C12H7F3NO+ 2 238.0474 -0.4
238.0598 C13H9F3O+ 2 238.06 -1.01
239.0548 C12H8F3NO+ 2 239.0552 -1.8
239.9799 C8H4ClF3O3+ 1 239.9796 1.34
240.002 C11H5ClF2NO+ 4 240.0022 -0.85
240.0265 C11H5F3NO2+ 2 240.0267 -0.79
241.9977 C11H4ClF3N+ 2 241.9979 -0.82
245.9929 C10H4ClF3NO+ 2 245.9928 0.44
249.0235 C12H5F2NO3+ 2 249.0232 1.2
249.0521 C14H8F3O+ 2 249.0522 -0.26
249.9867 C12H3ClF2NO+ 5 249.9866 0.34
251.0312 C13H6F3O2+ 3 251.0314 -1.04
252.0023 C12H5ClF2NO+ 5 252.0022 0.42
252.0272 C12H5F3NO2+ 1 252.0267 1.95
252.039 C13H7F3O2+ 3 252.0393 -1.09
253.0345 C12H6F3NO2+ 2 253.0345 -0.02
253.0469 C13H8F3O2+ 3 253.0471 -0.83
254.0421 C12H7F3NO2+ 2 254.0423 -1.06
256.9973 C12H5ClF3O+ 2 256.9976 -0.87
258.0051 C12H6ClF3O+ 2 258.0054 -1
260.0084 C11H6ClF3NO+ 3 260.0085 -0.36
263.0428 C15H10ClF2+ 1 263.0434 -1.94
265.0471 C14H8F3O2+ 3 265.0471 -0.04
266.055 C14H9F3O2+ 3 266.0549 0.2
267.997 C12H5ClF2NO2+ 5 267.9971 -0.71
269.9931 C12H4ClF3NO+ 2 269.9928 0.95
271.0006 C12H5ClF3NO+ 3 271.0006 -0.1
272.0086 C12H6ClF3NO+ 3 272.0085 0.47
272.9922 C12H5ClF3O2+ 2 272.9925 -1.02
274.024 C12H8ClF3NO+ 3 274.0241 -0.27
279.997 C13H5ClF2NO2+ 3 279.9971 -0.53
282.0375 C13H7F3NO3+ 1 282.0373 0.84
284.9925 C13H5ClF3O2+ 1 284.9925 0.11
286.0003 C13H6ClF3O2+ 1 286.0003 -0.05
288.0029 C15H3F3O3+ 3 288.0029 -0.03
297.9879 C13H4ClF3NO2+ 1 297.9877 0.48
300.0034 C13H6ClF3NO2+ 1 300.0034 0.04
301.0238 C14H9ClF3O2+ 1 301.0238 -0.06
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
53.0024 78916.3 20
64.0183 17053 4
65.0261 210866.3 55
65.0386 36409.9 9
67.0178 11746.7 3
67.0417 12113.4 3
68.0132 11719.1 3
68.9947 52506.3 13
68.9971 59111.4 15
75.0104 10530.2 2
76.0182 500320.9 131
77.0261 16885.9 4
78.0339 38575.4 10
78.0464 64527.2 16
79.0178 94463.1 24
80.0128 10094.5 2
88.9788 11159.1 2
89.0385 9018.7 2
93.0209 612802.7 160
93.9924 21370.8 5
94.0288 13485.9 3
95.0366 39031.5 10
96.008 54936.5 14
96.0445 11862.8 3
104.013 14238.9 3
107.0129 115394.4 30
113.0386 13949.1 3
120.0079 21979.9 5
124.0393 101326.6 26
128.0494 39885.9 10
131.0103 11299.7 2
132.0181 461829.7 121
136.0317 15312.8 4
140.0494 2515391.1 659
144.0181 50187.8 13
144.037 60822.3 15
146.9809 10815.2 2
148.0073 57820.7 15
149.0152 45834.4 12
151.0358 11781.6 3
152.0024 68247.6 17
156.0181 60626.8 15
156.0442 49162.8 12
156.9964 15517.3 4
157.0256 19147.7 5
157.0519 13447.1 3
158.0338 53548.9 14
158.0399 463896 121
158.9808 14591.7 3
159.0478 21902.1 5
160.0132 18569.7 4
160.0319 10939.3 2
161.0201 20956.3 5
162.0275 128941.1 33
162.9944 11504 3
163.0232 11985.8 3
164.0434 10558.2 2
164.9915 97376.4 25
166.987 719397.1 188
167.0057 92679.7 24
168.001 71372.9 18
168.0242 13230.6 3
168.0444 190656 50
169.0257 62692.7 16
169.0322 98593.2 25
170.0337 216672.3 56
172.0317 192628.1 50
174.0104 256352 67
174.9756 11243.4 2
174.9869 219912.3 57
175.0184 114863.8 30
176.0022 457655.1 120
176.0306 83154.2 21
176.9912 266798.1 69
176.9988 15591.6 4
177.0384 51598.2 13
177.051 55381.6 14
178.9869 1178541.4 309
180.0131 17199 4
181.026 73763.6 19
182.022 94197.1 24
182.0337 963837.3 252
183.0416 59829.6 15
184.052 452443.5 118
184.9964 56119.7 14
186.0286 220099.5 57
186.0355 18426.6 4
186.0551 89612.9 23
187.0428 1162691.9 305
188.0306 92457 24
189.0384 1879787.9 493
190.0465 68465.9 17
190.9868 93018.3 24
191.013 19896.9 5
191.0301 13199.3 3
192.0012 145961.7 38
193.003 69119.6 18
193.9987 9739.6 2
194.9822 91820.1 24
195.0418 123497.7366 32
195.9897 17428.3 4
196.9965 16619.8 4
197.0207 39760 10
197.0447 136155.8 35
197.0591 55575.5 14
197.9916 40304.2 10
198.0041 21292.3 5
198.0351 280371.6 73
199.0365 15240.6 3
200.0443 49125.9 12
200.9978 198709.2 52
201.9859 13729.5 3
203.0132 1494081.7 391
203.9829 67452.9 17
203.994 109299.9 28
204.0216 189439 49
205.0025 52368.9 13
205.0336 80724.2 21
205.9983 16408.4 4
206.0208 51823.5 13
206.0415 120127 31
207.0124 60567.3 15
207.0291 606386.7 159
208.0369 280743.2 73
209.0447 291865.8 76
209.0572 47701.5 12
210.0168 148750.9 39
210.0287 2045118.3 536
211.0121 18234.1 4
211.024 56511.8 14
211.0603 58254.4 15
212.0324 13452.4 3
212.9924 70045.5 18
214.9873 12613.2 3
216.0256 164504.9 43
216.0371 47306.2 12
217.0028 456614.3 119
217.0334 143706.9 37
217.9983 138862.6 36
218.0413 1262472 331
219.0081 16195.1 4
220.9813 53823.3 14
221.9927 41615.5 10
222.0118 71160.6 18
222.9769 1108045.5 290
223.0365 655844.2 172
224.0076 134462 35
224.0317 88280.6 23
224.9913 347298 91
225.0285 21179.9 5
225.0396 315841.1 82
225.0521 137045.8 35
229.0028 38654.6 10
229.035 16937.3 4
230.0107 170240.8 44
231.9961 66244.3 17
232.998 106064.5 27
233.0408 386174.9 101
234.0162 15477.3 4
235.024 442679.3 116
236.0318 511808.1 134
237.0396 3807670 999
238.0473 443130.5 116
238.0598 84366.3 22
239.0548 13621.5 3
239.9799 13992.2 3
240.002 35432.6 9
240.0265 11065.6 2
241.9977 196305.8 51
245.9929 703278.6 184
249.0235 45603.1 11
249.0521 60452.7 15
249.9867 165811.7 43
251.0312 94359.4 24
252.0023 581750.6 152
252.0272 85487.7 22
252.039 35716.6 9
253.0345 96907 25
253.0469 711618.5 186
254.0421 90751.3 23
256.9973 14327.3 3
258.0051 18256.5 4
260.0084 18453.7 4
263.0428 96137.9 25
265.0471 169376.4 44
266.055 45491.5 11
267.997 16258.9 4
269.9931 125800.5 33
271.0006 84024.9 22
272.0086 43246.1 11
272.9922 51888.3 13
274.024 202624.2 53
279.997 35152.5 9
282.0375 63129.9 16
284.9925 85935.8 22
286.0003 177419.2 46
288.0029 12982.1 3
297.9879 128636 33
300.0034 685380.7 179
301.0238 659433.5 173
//
