ACCESSION: MSBNK-Eawag-EQ317402
RECORD_TITLE: Oxyfluorfen; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-0fri-0093000000-db89aed99ebc1d02ea96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0179 C4H3O+ 1 67.0178 1.33
68.9972 C3HO2+ 1 68.9971 0.93
76.0182 C5H2N+ 1 76.0182 -0.34
79.0178 C5H3O+ 1 79.0178 -1.03
88.9788 C3H2ClO+ 1 88.9789 -0.66
93.0208 C5H3NO+ 1 93.0209 -0.81
94.0287 C5H4NO+ 1 94.0287 -0.53
95.0129 C5H3O2+ 2 95.0128 1.2
96.008 C4H2NO2+ 1 96.008 0.05
120.0081 C6H2NO2+ 1 120.008 0.46
121.0648 C8H9O+ 2 121.0648 0.07
132.018 C6H3F3+ 1 132.0181 -0.73
140.0494 C10H6N+ 1 140.0495 -0.54
149.0156 C9H6Cl+ 1 149.0153 2.12
158.0402 C10H5FN+ 1 158.0401 0.86
164.9912 C6H4ClF2O+ 1 164.9913 -0.64
166.9871 C6H3ClF3+ 1 166.987 0.67
174.0103 C10H5ClN+ 2 174.0105 -1.34
175.0184 C10H6ClN+ 3 175.0183 0.41
178.9867 C7H3ClF3+ 1 178.987 -1.56
182.0335 C10H5F3+ 2 182.0338 -1.63
187.0428 C11H6FNO+ 1 187.0428 -0.13
189.0386 C11H5F2N+ 1 189.0385 0.86
191.013 C13H3O2+ 3 191.0128 1.07
193.0024 C8H5ClF3+ 1 193.0026 -1.19
193.9978 C7H4ClF3N+ 2 193.9979 -0.5
194.9819 C7H3ClF3O+ 1 194.9819 -0.02
197.0446 C10H6F3N+ 2 197.0447 -0.43
200.998 C11H2FO3+ 4 200.9982 -1.44
203.0132 C11H6ClNO+ 3 203.0132 -0.31
205.003 C9H5ClF3+ 1 205.0026 1.91
205.0329 C11H5F2NO+ 2 205.0334 -2.2
205.9982 C8H4ClF3N+ 2 205.9979 1.61
206.041 C11H6F2NO+ 2 206.0412 -1.1
206.9931 C10F3NO+ 1 206.9926 2.27
207.0293 C7H10ClNO4+ 2 207.0293 0.21
208.0369 C11H5F3N+ 2 208.0369 0.38
209.0448 C11H6F3N+ 2 209.0447 0.5
212.9927 C7H5ClF3O2+ 1 212.9925 1.18
216.0258 C12H4F2NO+ 2 216.0255 1.03
217.0027 C10H5ClF3+ 1 217.0026 0.42
217.9985 C9H4ClF3N+ 2 217.9979 2.72
218.0411 C12H6F2NO+ 2 218.0412 -0.63
219.0082 C11H6ClNO2+ 4 219.0082 0.29
222.0118 C11H6ClFNO+ 4 222.0116 0.69
222.9768 C8H3ClF3O2+ 1 222.9768 0.01
224.0075 C11H5ClF2N+ 4 224.0073 0.63
224.0317 C11H5F3NO+ 2 224.0318 -0.51
224.9914 C11H4ClF2O+ 2 224.9913 0.33
225.0396 C11H6F3NO+ 1 225.0396 0.04
230.0004 C12H5ClNO2+ 4 230.0003 0.25
231.9962 C12H4ClFNO+ 4 231.996 0.66
232.9976 C10H5ClF3O+ 2 232.9976 0.07
233.0279 C12H5F2NO2+ 2 233.0283 -1.74
235.0241 C12H4F3NO+ 1 235.0239 0.77
236.0319 C12H5F3NO+ 1 236.0318 0.53
237.0397 C12H6F3NO+ 1 237.0396 0.3
238.0474 C12H7F3NO+ 2 238.0474 -0.23
240.002 C11H5ClF2NO+ 4 240.0022 -0.77
240.0263 C11H5F3NO2+ 2 240.0267 -1.54
241.998 C11H4ClF3N+ 2 241.9979 0.46
244.0137 C11H6ClF3N+ 2 244.0135 0.83
244.9974 C11H5ClF3O+ 2 244.9976 -0.42
245.993 C10H4ClF3NO+ 2 245.9928 0.6
246.9769 C10H3ClF3O2+ 1 246.9768 0.41
248.0103 C15H4O4+ 2 248.0104 -0.24
249.9863 C12H3ClF2NO+ 4 249.9866 -0.9
251.0314 C13H6F3O2+ 3 251.0314 -0.08
252.0023 C12H5ClF2NO+ 5 252.0022 0.26
253.0345 C12H6F3NO2+ 2 253.0345 -0.14
253.0471 C13H8F3O2+ 3 253.0471 0.04
254.0425 C12H7F3NO2+ 1 254.0423 0.59
258.0063 C12H6ClF3O+ 1 258.0054 3.61
260.0084 C11H6ClF3NO+ 3 260.0085 -0.32
267.997 C12H5ClF2NO2+ 5 267.9971 -0.67
269.9929 C12H4ClF3NO+ 3 269.9928 0.25
271.0009 C12H5ClF3NO+ 2 271.0006 1.04
272.0085 C12H6ClF3NO+ 3 272.0085 0.06
272.9926 C12H5ClF3O2+ 2 272.9925 0.63
273.0162 C12H7ClF3NO+ 3 273.0163 -0.39
273.9877 C11H4ClF3NO2+ 3 273.9877 -0.1
279.9974 C13H5ClF2NO2+ 3 279.9971 0.86
280.0215 C13H5F3NO3+ 1 280.0216 -0.34
281.03 C13H6F3NO3+ 1 281.0294 1.92
281.0785 C15H12F3O2+ 1 281.0784 0.25
286.0003 C13H6ClF3O2+ 1 286.0003 0.16
288.0028 C15H3F3O3+ 3 288.0029 -0.17
288.016 C13H8ClF3O2+ 1 288.0159 0.06
290.019 C12H8ClF3NO2+ 3 290.019 0.08
297.9878 C13H4ClF3NO2+ 1 297.9877 0.11
298.9944 C13H5ClF3NO2+ 1 298.9955 -3.65
300.0033 C13H6ClF3NO2+ 1 300.0034 -0.16
301.0238 C14H9ClF3O2+ 1 301.0238 0.11
302.019 C13H8ClF3NO2+ 1 302.019 -0.02
303.0268 C13H9ClF3NO2+ 1 303.0268 -0.04
310.0688 C15H11F3NO3+ 1 310.0686 0.95
314.003 C13H7ClF2NO4+ 1 314.0026 1.09
315.9983 C13H6ClF3NO3+ 1 315.9983 0.12
316.047 C15H12ClF3O2+ 1 316.0472 -0.71
317.0063 C13H7ClF3NO3+ 1 317.0061 0.61
318.014 C13H8ClF3NO3+ 1 318.0139 0.09
334.0089 C13H8ClF3NO4+ 1 334.0088 0.1
345.0377 C15H11ClF3NO3+ 1 345.0374 0.94
362.04 C15H12ClF3NO4+ 1 362.0401 -0.46
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
67.0179 12289.8 1
68.9972 15416.1 2
76.0182 14609.7 1
79.0178 104513.5 13
88.9788 24095.9 3
93.0208 206734 27
94.0287 21878.6 2
95.0129 20380.1 2
96.008 19323.9 2
120.0081 57785.6 7
121.0648 15292 2
132.018 18424.8 2
140.0494 97299.3 12
149.0156 11797.2 1
158.0402 24488.4 3
164.9912 18583.9 2
166.9871 180987.3 24
174.0103 37534.1 5
175.0184 203427.5 27
178.9867 126581.6 16
182.0335 21374.6 2
187.0428 15757.1 2
189.0386 200504.8 26
191.013 11492 1
193.0024 20454.1 2
193.9978 82798.8 11
194.9819 392343.1 52
197.0446 21544.5 2
200.998 11920 1
203.0132 1190071 158
205.003 16278.7 2
205.0329 11554.8 1
205.9982 14500.8 1
206.041 22366.1 2
206.9931 44062.1 5
207.0293 36928.2 4
208.0369 331338.3 44
209.0448 576847.3 77
212.9927 45861.5 6
216.0258 13971 1
217.0027 612012.7 81
217.9985 28251.1 3
218.0411 16485.1 2
219.0082 44472 5
222.0118 46424.3 6
222.9768 233334.5 31
224.0075 604126.1 80
224.0317 298157.2 39
224.9914 39963.4 5
225.0396 183838.8 24
230.0004 859690.9 114
231.9962 45533.4 6
232.9976 65993 8
233.0279 42690.7 5
235.0241 41771.1 5
236.0319 92757.6 12
237.0397 7482108.6 999
238.0474 248947.5 33
240.002 67085.4 8
240.0263 13603.5 1
241.998 74787.8 9
244.0137 92514.7 12
244.9974 50918.4 6
245.993 1086034.7 145
246.9769 22569.3 3
248.0103 127977.3 17
249.9863 39286.3 5
251.0314 55865.4 7
252.0023 1686386.3 225
253.0345 933674.4 124
253.0471 1058014.8 141
254.0425 556288.9 74
258.0063 17662 2
260.0084 116182.1 15
267.997 119040 15
269.9929 576528.8 76
271.0009 45067.8 6
272.0085 577403.2 77
272.9926 45941.1 6
273.0162 185863.3 24
273.9877 3643177.8 486
279.9974 15401.4 2
280.0215 76252.9 10
281.03 101896.2 13
281.0785 462653.4 61
286.0003 1744721 232
288.0028 235827.3 31
288.016 955957.7 127
290.019 2562984.3 342
297.9878 3205505.1 427
298.9944 28195.6 3
300.0033 1535234.8 204
301.0238 1517643.1 202
302.019 292228.1 39
303.0268 180320.2 24
310.0688 81300.7 10
314.003 139274.2 18
315.9983 4849136.8 647
316.047 408109.3 54
317.0063 434819.6 58
318.014 933390.8 124
334.0089 683499.2 91
345.0377 59753.1 7
362.04 336506.6 44
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