ACCESSION: MSBNK-Eawag-EQ317403
RECORD_TITLE: Oxyfluorfen; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0f79-0190000000-bb590bd7339fbbecd5ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 2 53.0022 4.51
65.026 C4H3N+ 1 65.026 0.76
68.9946 CF3+ 1 68.9947 -0.16
68.9971 C3HO2+ 1 68.9971 0.06
76.0182 C5H2N+ 1 76.0182 0.06
78.0337 C5H4N+ 1 78.0338 -1.35
79.0178 C5H3O+ 1 79.0178 -0.01
88.9787 C3H2ClO+ 1 88.9789 -2.01
93.0209 C5H3NO+ 1 93.0209 -0.16
93.9922 C4NO2+ 1 93.9924 -1.33
94.0286 C5H4NO+ 1 94.0287 -1.28
95.0126 C5H3O2+ 1 95.0128 -1.22
95.0364 C5H5NO+ 1 95.0366 -1.53
96.0081 C4H2NO2+ 1 96.008 0.68
104.013 C6H2NO+ 1 104.0131 -0.48
107.0128 C6H3O2+ 2 107.0128 0.69
120.008 C6H2NO2+ 1 120.008 0.13
121.0647 C8H9O+ 2 121.0648 -0.75
124.0392 C6H6NO2+ 1 124.0393 -1.17
132.0183 C6H3F3+ 1 132.0181 1.01
140.0494 C10H6N+ 1 140.0495 -0.68
149.0153 C9H6Cl+ 1 149.0153 0.24
156.0445 C10H6NO+ 1 156.0444 0.58
157.0257 C8H4F3+ 2 157.026 -1.6
158.04 C10H5FN+ 1 158.0401 -0.34
164.9912 C6H4ClF2O+ 1 164.9913 -0.76
166.9869 C6H3ClF3+ 1 166.987 -0.35
168.0012 C8H4ClFN+ 3 168.0011 0.77
168.0445 C11H6NO+ 1 168.0444 0.71
169.0257 C9H4F3+ 2 169.026 -1.78
169.0323 C11H4FN+ 1 169.0322 0.24
170.0336 C9H5F3+ 2 170.0338 -1.04
172.0314 C11H5FO+ 2 172.0319 -2.7
174.0104 C10H5ClN+ 3 174.0105 -0.48
174.9869 C6F3NO2+ 1 174.9876 -3.74
175.0184 C10H6ClN+ 3 175.0183 0.18
176.0023 C10H5ClO+ 1 176.0023 -0.25
176.0301 C10H4F2N+ 1 176.0306 -3.25
176.991 C7H4ClF2O+ 2 176.9913 -1.78
177.0389 C10H5F2N+ 2 177.0385 2.5
178.9869 C7H3ClF3+ 1 178.987 -0.44
181.0259 C10H4F3+ 2 181.026 -0.12
182.0338 C10H5F3+ 2 182.0338 0.08
183.0297 C5H10ClNO4+ 2 183.0293 2.15
183.0416 C10H6F3+ 2 183.0416 -0.01
184.052 C12H8O2+ 2 184.0519 0.48
184.9965 C9H4ClF2+ 1 184.9964 0.27
186.0291 C9H5F3O+ 2 186.0287 2.09
186.0552 C11H8NO2+ 2 186.055 1.21
187.0428 C11H6FNO+ 1 187.0428 0.2
188.0305 C11H4F2N+ 1 188.0306 -0.97
189.0384 C11H5F2N+ 1 189.0385 -0.14
190.9869 C8H3ClF3+ 1 190.987 -0.26
192.0014 C10H4ClFN+ 4 192.0011 1.55
193.0029 C8H5ClF3+ 1 193.0026 1.2
194.982 C7H3ClF3O+ 1 194.9819 0.6
195.0415 C11H6F3+ 2 195.0416 -0.57
196.0375 C6H11ClNO4+ 2 196.0371 1.78
196.9967 C10H4ClF2+ 2 196.9964 1.62
197.0449 C6H12ClNO4+ 2 197.0449 -0.29
197.0589 C13H9O2+ 1 197.0597 -4.34
198.004 C10H5ClF2+ 1 198.0042 -1.14
198.0353 C12H5FNO+ 2 198.035 1.67
199.0363 C10H6F3O+ 3 199.0365 -0.88
200.0323 C9H5F3NO+ 1 200.0318 2.43
200.044 C10H7F3O+ 3 200.0444 -1.55
200.9979 C11H4ClNO+ 4 200.9976 1.48
202.0057 C11H5ClNO+ 4 202.0054 1.55
203.0132 C11H6ClNO+ 3 203.0132 -0.21
203.9824 C8H2ClF3N+ 1 203.9822 0.84
204.0215 C11H5FO3+ 4 204.0217 -1.1
205.0027 C9H5ClF3+ 1 205.0026 0.49
205.034 C11H5F2NO+ 2 205.0334 3.11
205.9983 C8H4ClF3N+ 2 205.9979 1.9
206.0416 C11H6F2NO+ 2 206.0412 1.91
206.9932 C10F3NO+ 1 206.9926 2.8
207.0123 C10H3F2NO2+ 2 207.0126 -1.53
207.0292 C7H10ClNO4+ 2 207.0293 -0.52
208.037 C11H5F3N+ 2 208.0369 0.53
209.0448 C11H6F3N+ 2 209.0447 0.45
210.0165 C10H3F3NO+ 1 210.0161 1.74
210.0287 C11H5F3O+ 2 210.0287 -0.1
211.0237 C10H4F3NO+ 2 211.0239 -1.14
212.0316 C10H5F3NO+ 2 212.0318 -0.87
212.9923 C7H5ClF3O2+ 2 212.9925 -0.79
216.0257 C12H4F2NO+ 2 216.0255 0.9
216.0371 C13H6F2O+ 1 216.0381 -4.59
217.0027 C10H5ClF3+ 1 217.0026 0.42
217.0331 C12H5F2NO+ 2 217.0334 -1.07
217.9983 C9H4ClF3N+ 2 217.9979 2.07
218.0414 C12H6F2NO+ 2 218.0412 0.75
219.008 C11H6ClNO2+ 3 219.0082 -0.9
219.0324 C11H6FNO3+ 2 219.0326 -0.83
220.9813 C8H4ClF2O3+ 2 220.9812 0.66
221.993 C8H4ClF3NO+ 2 221.9928 0.89
222.0117 C11H6ClFNO+ 3 222.0116 0.02
222.9769 C8H3ClF3O2+ 1 222.9768 0.19
223.0365 C12H6F3O+ 3 223.0365 -0.3
224.0074 C11H5ClF2N+ 4 224.0073 0.45
224.0317 C11H5F3NO+ 2 224.0318 -0.47
224.9913 C11H4ClF2O+ 2 224.9913 -0.11
225.0397 C11H6F3NO+ 1 225.0396 0.4
225.0519 C12H8F3O+ 3 225.0522 -1.27
225.9866 C10H3ClF2NO+ 4 225.9866 0.34
229.0344 C10H6F3NO2+ 2 229.0345 -0.67
230.0004 C12H5ClNO2+ 4 230.0003 0.25
230.0108 C11H6ClF3+ 1 230.0105 1.63
232.9976 C10H5ClF3O+ 1 232.9976 0.29
233.0284 C12H5F2NO2+ 2 233.0283 0.7
233.0407 C13H7F2O2+ 3 233.0409 -0.7
235.024 C12H4F3NO+ 1 235.0239 0.43
236.0317 C12H5F3NO+ 2 236.0318 -0.11
237.0396 C12H6F3NO+ 1 237.0396 0.21
238.0475 C12H7F3NO+ 1 238.0474 0.32
240.0024 C11H5ClF2NO+ 4 240.0022 0.52
241.9978 C11H4ClF3N+ 2 241.9979 -0.53
244.0141 C11H6ClF3N+ 2 244.0135 2.18
244.9976 C11H5ClF3O+ 2 244.9976 0.27
245.9929 C10H4ClF3NO+ 2 245.9928 0.4
246.9768 C10H3ClF3O2+ 2 246.9768 -0.03
248.0104 C15H4O4+ 2 248.0104 0.08
249.0519 C14H8F3O+ 2 249.0522 -1.31
249.9866 C12H3ClF2NO+ 5 249.9866 0.1
251.0312 C13H6F3O2+ 3 251.0314 -0.76
252.0023 C12H5ClF2NO+ 5 252.0022 0.18
253.0345 C12H6F3NO2+ 2 253.0345 -0.02
253.0471 C13H8F3O2+ 3 253.0471 -0.16
254.0424 C12H7F3NO2+ 2 254.0423 0.08
256.9977 C12H5ClF3O+ 1 256.9976 0.57
258.0056 C12H6ClF3O+ 1 258.0054 0.97
260.0083 C11H6ClF3NO+ 3 260.0085 -0.47
263.0423 C15H10ClF2+ 1 263.0434 -4.22
266.0548 C14H9F3O2+ 3 266.0549 -0.32
269.9929 C12H4ClF3NO+ 3 269.9928 0.21
271.0008 C12H5ClF3NO+ 3 271.0006 0.75
272.0085 C12H6ClF3NO+ 3 272.0085 0.17
272.9925 C12H5ClF3O2+ 2 272.9925 0.19
273.9877 C11H4ClF3NO2+ 3 273.9877 -0.14
274.0239 C12H8ClF3NO+ 3 274.0241 -0.63
279.997 C13H5ClF2NO2+ 3 279.9971 -0.39
281.0301 C13H6F3NO3+ 1 281.0294 2.39
281.0786 C15H12F3O2+ 1 281.0784 0.85
282.0368 C13H7F3NO3+ 1 282.0373 -1.61
284.9928 C13H5ClF3O2+ 1 284.9925 1.13
286.0003 C13H6ClF3O2+ 1 286.0003 -0.01
288.0172 C13H8ClF3O2+ 2 288.0159 4.22
290.019 C12H8ClF3NO2+ 3 290.019 0.01
297.9878 C13H4ClF3NO2+ 1 297.9877 0.14
298.9955 C13H5ClF3NO2+ 1 298.9955 -0.21
300.0033 C13H6ClF3NO2+ 1 300.0034 -0.12
301.0238 C14H9ClF3O2+ 1 301.0238 -0.03
302.0192 C13H8ClF3NO2+ 1 302.019 0.51
303.0266 C13H9ClF3NO2+ 1 303.0268 -0.8
310.0692 C15H11F3NO3+ 1 310.0686 2.15
314.003 C13H7ClF2NO4+ 1 314.0026 1.28
315.9977 C13H6ClF3NO3+ 1 315.9983 -1.68
317.006 C13H7ClF3NO3+ 1 317.0061 -0.31
318.0137 C13H8ClF3NO3+ 1 318.0139 -0.73
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
53.0024 67262.1 7
65.026 71069.9 7
68.9946 48526 5
68.9971 42901.9 4
76.0182 222257.1 23
78.0337 12601.8 1
79.0178 72609.9 7
88.9787 10447.2 1
93.0209 689430.7 73
93.9922 16583.6 1
94.0286 14582.4 1
95.0126 22556.4 2
95.0364 14903.6 1
96.0081 70684.3 7
104.013 17995.5 1
107.0128 22135 2
120.008 50904.8 5
121.0647 38951.5 4
124.0392 47721.7 5
132.0183 124480.5 13
140.0494 831999.4 88
149.0153 36647.6 3
156.0445 19716.8 2
157.0257 10286.4 1
158.04 203181.6 21
164.9912 57243 6
166.9869 586034.6 62
168.0012 11557.4 1
168.0445 45313.6 4
169.0257 15977.8 1
169.0323 18411.9 1
170.0336 69096.8 7
172.0314 81952.7 8
174.0104 130740.7 13
174.9869 41788.1 4
175.0184 209554.1 22
176.0023 85767.8 9
176.0301 10128.4 1
176.991 131464.1 14
177.0389 10508.2 1
178.9869 647798.5 69
181.0259 19336.6 2
182.0338 263779.8 28
183.0297 15887.2 1
183.0416 36982.9 3
184.052 120513.2 12
184.9965 16287.9 1
186.0291 42994 4
186.0552 37975.4 4
187.0428 467309.4 49
188.0305 18853.8 2
189.0384 1125708.2 120
190.9869 63537.5 6
192.0014 61222.7 6
193.0029 52241 5
194.982 195532.2 20
195.0415 18866.2 2
196.0375 102350.7 10
196.9967 16683.7 1
197.0449 96139.5 10
197.0589 23827.3 2
198.004 16884.4 1
198.0353 136057.1 14
199.0363 13625.1 1
200.0323 11550.8 1
200.044 20926.8 2
200.9979 138031.2 14
202.0057 10639.9 1
203.0132 2221194.9 237
203.9824 9430.9 1
204.0215 116697.4 12
205.0027 16106.5 1
205.034 40945.8 4
205.9983 23138.8 2
206.0416 126862.2 13
206.9932 55380.9 5
207.0123 40229.4 4
207.0292 251644.8 26
208.037 401527 42
209.0448 491864.8 52
210.0165 76674.2 8
210.0287 514373.4 54
211.0237 44343.9 4
212.0316 17750.3 1
212.9923 59267.5 6
216.0257 74566.5 7
216.0371 44248.3 4
217.0027 845754.2 90
217.0331 112288.6 11
217.9983 127188.8 13
218.0414 458194.9 48
219.008 41113.3 4
219.0324 15621.2 1
220.9813 60355.9 6
221.993 47568.6 5
222.0117 119306.6 12
222.9769 1003980.8 107
223.0365 301483 32
224.0074 429575.4 45
224.0317 226296 24
224.9913 131404.4 14
225.0397 385424.9 41
225.0519 40370.9 4
225.9866 46056.2 4
229.0344 18955.7 2
230.0004 384836.6 41
230.0108 121344.7 12
232.9976 139889.6 14
233.0284 37319.2 3
233.0407 99289.8 10
235.024 396254.7 42
236.0317 286185.5 30
237.0396 9348427.5 999
238.0475 497584.6 53
240.0024 59559.6 6
241.9978 284079.1 30
244.0141 40178.5 4
244.9976 46316.4 4
245.9929 1860639.5 198
246.9768 12865.7 1
248.0104 84049.9 8
249.0519 21856.7 2
249.9866 164266.8 17
251.0312 190545.4 20
252.0023 1683970.3 179
253.0345 431345.8 46
253.0471 1852385.8 197
254.0424 194669.3 20
256.9977 13809 1
258.0056 56687 6
260.0083 58940.1 6
263.0423 37309.3 3
266.0548 69499.4 7
269.9929 713680.2 76
271.0008 126137.1 13
272.0085 227548.3 24
272.9925 79953.1 8
273.9877 564518.8 60
274.0239 340056.7 36
279.997 47345.4 5
281.0301 20180.5 2
281.0786 44959.4 4
282.0368 68634.8 7
284.9928 42565 4
286.0003 926421.9 99
288.0172 116507.6 12
290.019 210089.9 22
297.9878 1128221.6 120
298.9955 38654.9 4
300.0033 1346764.2 143
301.0238 1367432.8 146
302.0192 69804.5 7
303.0266 46885.3 5
310.0692 16855.1 1
314.003 42890.1 4
315.9977 81496 8
317.006 137727.1 14
318.0137 58792.2 6
//
