ACCESSION: MSBNK-Eawag-EQ317406
RECORD_TITLE: Oxyfluorfen; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-01po-1910000000-ba044ed9bb940e39cafc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 2 53.0022 4.51
57.0137 C3H2F+ 1 57.0135 2.72
63.023 C5H3+ 1 63.0229 1.8
64.0182 C4H2N+ 1 64.0182 0.38
65.0261 C4H3N+ 1 65.026 1.07
65.0387 C5H5+ 1 65.0386 1.59
67.0177 C4H3O+ 1 67.0178 -1.66
67.0416 C4H5N+ 1 67.0417 -0.16
68.0132 C3H2NO+ 1 68.0131 1.03
68.9947 CF3+ 1 68.9947 1.14
68.9971 C3HO2+ 1 68.9971 -0.81
72.984 C3H2Cl+ 1 72.984 1.04
75.0104 C5HN+ 1 75.0104 -0.01
76.0182 C5H2N+ 1 76.0182 -0.07
77.0261 C5H3N+ 1 77.026 1.03
77.0386 C6H5+ 1 77.0386 -0.35
78.0338 C5H4N+ 1 78.0338 -0.2
78.0464 C6H6+ 1 78.0464 -0.15
79.0178 C5H3O+ 1 79.0178 -0.27
80.013 C4H2NO+ 1 80.0131 -1.25
81.0135 C5H2F+ 1 81.0135 -0.3
84.9652 CClF2+ 1 84.9651 1.29
89.0385 C7H5+ 1 89.0386 -1.2
91.0541 C7H7+ 1 91.0542 -1.61
93.0208 C5H3NO+ 1 93.0209 -0.92
95.0365 C5H5NO+ 1 95.0366 -0.58
95.0491 C6H7O+ 1 95.0491 -0.12
96.0082 C4H2NO2+ 1 96.008 1.51
96.0444 C5H6NO+ 1 96.0444 0
96.984 C5H2Cl+ 1 96.984 0.27
99.0041 C5HF2+ 1 99.0041 -0.03
104.0131 C6H2NO+ 1 104.0131 -0.29
105.0448 C6H5N2+ 1 105.0447 0.62
107.0129 C6H3O2+ 2 107.0128 1.63
108.0371 C7H5F+ 1 108.037 0.74
108.9839 C6H2Cl+ 1 108.984 -0.5
113.0198 C6H3F2+ 1 113.0197 0.59
113.0386 C9H5+ 1 113.0386 -0.06
116.9901 C5H3ClF+ 1 116.9902 -0.28
120.037 C8H5F+ 1 120.037 0.58
124.0075 C7H5Cl+ 1 124.0074 0.33
124.0392 C6H6NO2+ 1 124.0393 -0.52
126.0464 C10H6+ 1 126.0464 -0.17
127.0417 C9H5N+ 1 127.0417 0.39
128.0495 C9H6N+ 1 128.0495 -0.2
128.0621 C10H8+ 1 128.0621 0.3
131.0104 C6H2F3+ 1 131.0103 0.68
131.0292 C9H4F+ 1 131.0292 0.5
132.0181 C6H3F3+ 1 132.0181 -0.05
132.0369 C9H5F+ 1 132.037 -0.3
133.0447 C9H6F+ 1 133.0448 -0.64
136.0075 C8H5Cl+ 1 136.0074 0.37
136.0319 C8H5FO+ 2 136.0319 -0.18
138.0276 C8H4F2+ 1 138.0276 0.09
138.0338 C10H4N+ 1 138.0338 -0.47
139.0416 C10H5N+ 1 139.0417 -0.15
139.054 C11H7+ 1 139.0542 -1.49
140.0494 C10H6N+ 1 140.0495 -0.61
141.0142 C7H3F2O+ 2 141.0146 -3.46
141.0572 C10H7N+ 1 141.0573 -0.93
141.0697 C11H9+ 1 141.0699 -0.97
143.0058 C7H5ClF+ 1 143.0058 -0.58
143.0365 C9H5NO+ 1 143.0366 -0.6
144.0182 C7H3F3+ 1 144.0181 0.58
144.037 C10H5F+ 1 144.037 0.35
145.0259 C7H4F3+ 1 145.026 -0.35
146.9805 C6H2ClF2+ 1 146.9808 -1.64
146.9996 C9H4Cl+ 1 146.9996 -0.1
147.0479 C9H6FN+ 1 147.0479 -0.2
148.0075 C9H5Cl+ 1 148.0074 0.68
148.0181 C11H2N+ 1 148.0182 -0.78
151.0354 C9H5F2+ 1 151.0354 0.38
152.0024 C8H5ClO+ 1 152.0023 0.04
156.0182 C8H3F3+ 2 156.0181 0.41
156.0244 C10H3FN+ 1 156.0244 -0.22
156.0443 C10H6NO+ 1 156.0444 -0.45
157.0261 C8H4F3+ 2 157.026 0.63
157.0322 C10H4FN+ 1 157.0322 0.07
157.0522 C10H7NO+ 1 157.0522 -0.03
158.0338 C8H5F3+ 1 158.0338 -0.17
158.04 C10H5FN+ 1 158.0401 -0.34
158.9807 C7H2ClF2+ 1 158.9808 -0.38
159.0164 C6H2F3N2+ 3 159.0165 -0.06
159.0479 C10H6FN+ 1 159.0479 0.2
160.0124 C7H3F3O+ 2 160.0131 -4.19
160.0319 C10H5FO+ 2 160.0319 0.28
161.0201 C10H3F2+ 2 161.0197 2.47
161.0267 C9H4FNO+ 2 161.0271 -2.82
162.0276 C10H4F2+ 1 162.0276 0.01
162.9949 C9H4ClO+ 2 162.9945 2.4
163.023 C9H3F2N+ 1 163.0228 1.18
164.0433 C10H6F2+ 1 164.0432 0.44
164.9908 C6H4ClF2O+ 2 164.9913 -3.24
166.987 C6H3ClF3+ 1 166.987 0.01
167.0058 C9H5ClF+ 1 167.0058 -0.49
168.0012 C8H4ClFN+ 3 168.0011 1
168.0245 C11H3FN+ 1 168.0244 0.45
168.0443 C11H6NO+ 1 168.0444 -0.3
168.0565 C12H8O+ 1 168.057 -3.01
169.0258 C9H4F3+ 2 169.026 -0.78
169.0323 C11H4FN+ 1 169.0322 0.6
169.0521 C11H7NO+ 1 169.0522 -0.74
170.0336 C9H5F3+ 2 170.0338 -1.21
170.04 C11H5FN+ 1 170.0401 -0.55
172.0315 C11H5FO+ 2 172.0319 -2.29
173.051 C10H6FN2+ 1 173.051 0.27
174.0105 C10H5ClN+ 3 174.0105 0.04
174.9757 C7H2ClF2O+ 1 174.9757 -0.14
174.9869 C6F3NO2+ 1 174.9876 -3.97
175.0353 C11H5F2+ 1 175.0354 -0.42
175.0431 C10H6FNO+ 2 175.0428 1.92
176.0022 C10H5ClO+ 1 176.0023 -0.7
176.0307 C10H4F2N+ 1 176.0306 0.39
176.9912 C7H4ClF2O+ 1 176.9913 -0.82
177.0384 C10H5F2N+ 1 177.0385 -0.6
177.051 C11H7F2+ 1 177.051 -0.07
178.9869 C7H3ClF3+ 1 178.987 -0.27
181.026 C10H4F3+ 2 181.026 0.16
182.0338 C10H5F3+ 2 182.0338 -0.14
183.0292 C5H10ClNO4+ 2 183.0293 -0.53
183.0415 C10H6F3+ 2 183.0416 -0.55
184.0519 C12H8O2+ 2 184.0519 0.16
184.9967 C9H4ClF2+ 2 184.9964 1.62
185.0205 C9H4F3O+ 3 185.0209 -1.87
186.0159 C8H3F3NO+ 2 186.0161 -1.21
186.0282 C9H5F3O+ 2 186.0287 -2.91
186.0355 C11H5FNO+ 2 186.035 2.8
186.0548 C11H8NO2+ 1 186.055 -0.99
187.0428 C11H6FNO+ 1 187.0428 0.2
188.0306 C11H4F2N+ 1 188.0306 -0.17
188.0507 C11H7FNO+ 1 188.0506 0.22
189.0384 C11H5F2N+ 1 189.0385 -0.14
190.0463 C11H6F2N+ 1 190.0463 -0.06
190.9868 C8H3ClF3+ 1 190.987 -0.78
191.0303 C11H5F2O+ 2 191.0303 0.12
191.041 C10H5F2N2+ 1 191.0415 -2.94
192.0013 C10H4ClFN+ 3 192.0011 0.93
193.0027 C8H5ClF3+ 1 193.0026 0.11
193.9738 C7H2ClF3O+ 2 193.9741 -1.59
194.0335 C11H5F3+ 2 194.0338 -1.48
194.9819 C7H3ClF3O+ 1 194.9819 0.19
195.0416 C11H6F3+ 2 195.0416 -0.01
196.0379 C6H11ClNO4+ 1 196.0371 3.87
196.0495 C11H7F3+ 1 196.0494 0.22
196.9959 C10H4ClF2+ 1 196.9964 -2.39
197.0598 C13H9O2+ 2 197.0597 0.27
198.0036 C10H5ClF2+ 1 198.0042 -2.96
198.0351 C12H5FNO+ 1 198.035 0.77
200.0311 C9H5F3NO+ 2 200.0318 -3.37
200.044 C10H7F3O+ 3 200.0444 -1.5
200.9977 C11H4ClNO+ 3 200.9976 0.53
202.0055 C11H5ClNO+ 3 202.0054 0.31
203.0132 C11H6ClNO+ 3 203.0132 -0.06
203.9828 C8H2ClF3N+ 1 203.9822 2.85
203.9949 C9H4ClF3+ 1 203.9948 0.57
205.0029 C9H5ClF3+ 1 205.0026 1.37
205.0459 C12H7F2O+ 2 205.0459 -0.48
206.0416 C11H6F2NO+ 2 206.0412 1.81
207.029 C11H4F3N+ 2 207.029 -0.12
207.0415 C12H6F3+ 2 207.0416 -0.59
208.0369 C11H5F3N+ 2 208.0369 0.05
209.0209 C11H4F3O+ 2 209.0209 0.12
209.0445 C11H6F3N+ 2 209.0447 -0.69
209.0574 C12H8F3+ 1 209.0573 0.71
210.0287 C11H5F3O+ 2 210.0287 0.14
211.012 C11H6ClF2+ 1 211.0121 -0.52
211.0608 C11H8F3N+ 1 211.0603 2.3
214.9866 C10H3ClF3+ 1 214.987 -1.72
215.9946 C10H4ClF3+ 1 215.9948 -1.13
216.0256 C12H4F2NO+ 2 216.0255 0.43
217.0029 C10H5ClF3+ 1 217.0026 1.39
217.0461 C13H7F2O+ 3 217.0459 0.89
218.0413 C12H6F2NO+ 2 218.0412 0.43
220.9809 C8H4ClF2O3+ 2 220.9812 -1.02
222.9769 C8H3ClF3O2+ 1 222.9768 0.14
223.0366 C12H6F3O+ 2 223.0365 0.33
223.047 C10H9NO5+ 3 223.0475 -2.53
224.0322 C11H5F3NO+ 1 224.0318 1.94
224.9912 C11H4ClF2O+ 2 224.9913 -0.38
225.0403 C11H6F3NO+ 1 225.0396 3.16
225.0523 C12H8F3O+ 2 225.0522 0.77
229.0027 C11H5ClF3+ 1 229.0026 0.31
232.9979 C10H5ClF3O+ 1 232.9976 1.53
233.0407 C13H7F2O2+ 3 233.0409 -0.61
234.0157 C12H3F3NO+ 2 234.0161 -1.94
235.0238 C12H4F3NO+ 2 235.0239 -0.59
236.0318 C12H5F3NO+ 2 236.0318 0.15
237.0399 C12H6F3NO+ 1 237.0396 1.1
238.0473 C12H7F3NO+ 2 238.0474 -0.65
238.0592 C13H9F3O+ 1 238.06 -3.53
239.9798 C8H4ClF3O3+ 1 239.9796 1.05
243.99 C11H4ClF3O+ 1 243.9897 0.99
249.0522 C14H8F3O+ 2 249.0522 0.26
252.002 C15H2F2O2+ 4 252.0017 0.88
252.0395 C13H7F3O2+ 3 252.0393 0.81
256.9979 C12H5ClF3O+ 1 256.9976 1.43
265.0473 C14H8F3O2+ 3 265.0471 0.6
284.9928 C13H5ClF3O2+ 1 284.9925 1.3
300.0042 C13H6ClF3NO2+ 1 300.0034 2.74
PK$NUM_PEAK: 201
PK$PEAK: m/z int. rel.int.
53.0024 97310.5 26
57.0137 28578.6 7
63.023 101015.6 27
64.0182 78676.3 21
65.0261 335746.5 91
65.0387 130338.6 35
67.0177 10574.5 2
67.0416 72920.9 19
68.0132 48250.9 13
68.9947 131036 35
68.9971 123030.7 33
72.984 16412.4 4
75.0104 85099.3 23
76.0182 576216.8 156
77.0261 13081.5 3
77.0386 35338.1 9
78.0338 41147.8 11
78.0464 187080.2 50
79.0178 186262.9 50
80.013 12960.4 3
81.0135 178916.7 48
84.9652 11675.8 3
89.0385 101592.7 27
91.0541 9344.4 2
93.0208 243396.7 66
95.0365 42384.6 11
95.0491 55462.1 15
96.0082 21071.6 5
96.0444 52802.7 14
96.984 63703.5 17
99.0041 21302.4 5
104.0131 39107.7 10
105.0448 20660.1 5
107.0129 75715.1 20
108.0371 143774.6 39
108.9839 61870.4 16
113.0198 58393.5 15
113.0386 857398.4 233
116.9901 46330.4 12
120.037 59447.3 16
124.0075 12483.8 3
124.0392 16379.5 4
126.0464 54935.1 14
127.0417 38819.4 10
128.0495 145697.6 39
128.0621 183694.9 49
131.0104 105162.3 28
131.0292 129040.6 35
132.0181 1268549.3 345
132.0369 365466.2 99
133.0447 104078 28
136.0075 63836.8 17
136.0319 236558.7 64
138.0276 126474.2 34
138.0338 152232.8 41
139.0416 93084.5 25
139.054 18665.1 5
140.0494 3672933.1 999
141.0142 40215.9 10
141.0572 64112 17
141.0697 73475.3 19
143.0058 32289 8
143.0105 182377.2648 49
143.0365 21942.8 5
144.0182 259386.4 70
144.037 130240.2 35
145.0259 46165.3 12
146.9805 88437.6 24
146.9996 47819.6 13
147.0479 42669.7 11
148.0075 185705.7 50
148.0181 99501.7 27
151.0354 294998.7 80
152.0024 114239.4 31
156.0182 303548 82
156.0244 33923.4 9
156.0443 20525.4 5
156.9964 109863.4954 29
157.0261 38667.7 10
157.0322 44558.7 12
157.0522 136866.2 37
158.0338 145558.8 39
158.04 628785 171
158.9807 101074.4 27
159.0164 82332.9 22
159.0479 51301.4 13
160.0124 14911.6 4
160.0319 177943.1 48
161.0201 154456.5 42
161.0267 21875.9 5
162.0276 1108778.4 301
162.9949 11797.3 3
163.023 118512.1 32
164.0433 38851.6 10
164.9908 40103.9 10
166.987 271764.9 73
167.0058 196354.4 53
168.0012 67570.2 18
168.0245 43569.5 11
168.0443 114114.1 31
168.0565 48316.8 13
169.0258 478601.4 130
169.0323 231648.2 63
169.0521 68658.6 18
170.0336 160857.5 43
170.04 24065.7 6
172.0315 45471.9 12
173.051 67619.8 18
174.0105 176931.5 48
174.9757 19224.9 5
174.9869 202264.4 55
175.0353 188042.7 51
175.0431 47600.4 12
176.0022 344619.2 93
176.0307 129614 35
176.9912 155605 42
177.0384 38659.7 10
177.051 197931.5 53
178.9869 943666.1 256
181.026 137363.6 37
182.0338 2150565.7 584
183.0292 70767.8 19
183.0415 113412.7 30
184.0519 514273.7 139
184.9967 129676.3 35
185.0205 42349.1 11
186.0159 16316.4 4
186.0282 190620.5 51
186.0355 53006 14
186.0548 26703.1 7
187.0428 513087.2 139
188.0306 62642.9 17
188.0507 104782.3 28
189.0384 1115784.8 303
190.0463 115906.7 31
190.9868 35240.4 9
191.0303 194540.3 52
191.041 101390.2 27
192.0013 116212.2 31
193.0027 14317.3 3
193.9738 75884 20
194.0335 15810.5 4
194.9819 40065.1 10
195.0416 360510.1 98
196.0379 19520.9 5
196.0495 21018.8 5
196.9959 11718.9 3
197.0598 49014.5 13
198.0036 11348.2 3
198.0351 63832.2 17
200.0311 14880.7 4
200.044 10544.5 2
200.9977 19456 5
202.0055 42210.6 11
203.0132 102229.6 27
203.9828 33826.8 9
203.9949 152570.4 41
205.0029 14718.5 4
205.0459 41604 11
206.0416 85043.3 23
207.029 362617.7 98
207.0415 92193.4 25
208.0369 156439.3 42
209.0209 88304.2 24
209.0445 17014.2 4
209.0574 18682.8 5
210.0287 781431.3 212
211.012 63910 17
211.0608 68952 18
214.9866 13466.7 3
215.9946 19156 5
216.0256 216181.7 58
217.0029 45939.7 12
217.0461 60293.8 16
218.0413 844219.4 229
220.9809 17413.9 4
222.9769 262226.4 71
223.0366 141854 38
223.047 21373.3 5
224.0322 16645.5 4
224.9912 156891.4 42
225.0403 16559.9 4
225.0523 48766 13
229.0027 65480.5 17
232.9979 16305.3 4
233.0407 173109.1 47
234.0157 11769.6 3
235.0238 17730.9 4
236.0318 245371.9 66
237.0399 88271.5 24
238.0473 41203.4 11
238.0592 17562.9 4
239.9798 19228.5 5
243.99 13942 3
249.0522 47991.7 13
252.002 26800.4 7
252.0395 34027.7 9
256.9979 15041.9 4
265.0473 134567.4 36
284.9928 11073.9 3
300.0042 11805.2 3
//
