ACCESSION: MSBNK-Eawag-EQ356206
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3562
CH$NAME: Haloxyfop
CH$NAME: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClF3NO4
CH$EXACT_MASS: 361.03287
CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)
CH$LINK: CAS
69806-34-4
CH$LINK: CHEBI
365
CH$LINK: KEGG
C04871
CH$LINK: PUBCHEM
CID:50895
CH$LINK: INCHIKEY
GOCUAJYOYBLQRH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46140
CH$LINK: COMPTOX
DTXSID7042019
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 13.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2839
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-014l-9540000000-0a1201e3894d24116e54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 1.01
53.9974 C2NO+ 1 53.9974 -0.19
54.0465 C4H6+ 1 54.0464 1.27
55.0179 C3H3O+ 1 55.0178 1.07
55.0543 C4H7+ 1 55.0542 0.79
57.0136 C3H2F+ 1 57.0135 2.02
61.0073 C5H+ 1 61.0073 0.55
62.0152 C5H2+ 1 62.0151 0.94
63.023 C5H3+ 1 63.0229 1.01
64.0308 C5H4+ 1 64.0308 0.91
65.0387 C5H5+ 1 65.0386 1.13
66.0465 C5H6+ 1 66.0464 1.34
66.9746 CHClF+ 1 66.9745 1.61
67.0543 C5H7+ 1 67.0542 1.39
68.9947 CF3+ 1 68.9947 0.42
68.9972 C3HO2+ 1 68.9971 0.79
69.0337 C4H5O+ 1 69.0335 2.73
72.984 C3H2Cl+ 1 72.984 0.49
73.0285 C3H5O2+ 1 73.0284 1.02
74.0151 C6H2+ 1 74.0151 0.52
75.023 C6H3+ 1 75.0229 0.45
76.0308 C6H4+ 1 76.0308 0.24
77.0386 C6H5+ 1 77.0386 0.82
79.0179 C5H3O+ 1 79.0178 0.87
79.0543 C6H7+ 1 79.0542 0.93
81.0336 C5H5O+ 2 81.0335 1.1
83.0493 C5H7O+ 1 83.0491 1.67
84.9652 CClF2+ 1 84.9651 1.52
89.0386 C7H5+ 1 89.0386 0.49
90.034 C6H4N+ 1 90.0338 1.6
91.0543 C7H7+ 1 91.0542 1.24
92.0258 C6H4O+ 2 92.0257 1.13
92.037 C5H4N2+ 1 92.0369 0.55
92.0622 C7H8+ 1 92.0621 1.94
93.0337 C6H5O+ 2 93.0335 1.81
93.0699 C7H9+ 1 93.0699 0.57
94.0415 C6H6O+ 2 94.0413 1.53
95.0493 C6H7O+ 2 95.0491 1.14
98.9842 CH4ClO3+ 1 98.9843 -1.09
102.0465 C8H6+ 1 102.0464 1.16
103.0544 C8H7+ 1 103.0542 1.78
105.0338 C4H8ClN+ 2 105.034 -1.6
105.0448 C6H5N2+ 1 105.0447 1.1
107.0105 C4H2F3+ 1 107.0103 1.58
107.0493 C7H7O+ 2 107.0491 1.67
108.021 C3H7ClNO+ 2 108.0211 -0.44
108.0444 C6H6NO+ 1 108.0444 0.28
108.9654 C3ClF2+ 1 108.9651 2.29
109.0285 C6H5O2+ 2 109.0284 1.32
109.9792 C5HClN+ 1 109.9792 0.43
111.0441 C6H7O2+ 2 111.0441 0.58
111.9949 C5H3ClN+ 1 111.9949 0.78
113.9912 C5F2O+ 2 113.9912 -0.02
114.0153 C5H2F2N+ 1 114.015 3.05
114.9993 C2H4ClF2N+ 2 114.9995 -1.78
115.0419 C8H5N+ 1 115.0417 2.17
119.0107 C5H2F3+ 1 119.0103 3.52
119.0366 C7H5NO+ 1 119.0366 0.04
119.0494 C8H7O+ 2 119.0491 1.75
120.0445 C7H6NO+ 1 120.0444 1.08
120.0571 C8H8O+ 2 120.057 1.36
121.0286 C7H5O2+ 2 121.0284 1.44
121.0398 C6H5N2O+ 2 121.0396 1.41
126.0152 C6H2F2N+ 1 126.015 1.57
128.0496 C9H6N+ 1 128.0495 0.97
129.0577 C9H7N+ 1 129.0573 2.78
130.0403 C7H4N3+ 1 130.04 2.59
132.0258 C5H4F2NO+ 1 132.0255 1.92
133.0451 C9H6F+ 1 133.0448 1.84
137.9746 C6HClNO+ 2 137.9741 3.79
139.042 C10H5N+ 1 139.0417 2.58
139.0545 C11H7+ 1 139.0542 1.61
140.0496 C10H6N+ 1 140.0495 0.96
140.9717 C4HClF3+ 1 140.9713 2.35
141.0575 C10H7N+ 1 141.0573 1.77
141.9794 C4H2ClF3+ 1 141.9792 1.95
142.0101 C6H2F2NO+ 1 142.0099 1.29
144.0447 C9H6NO+ 1 144.0444 2.08
145.0133 C6H2F3N+ 2 145.0134 -0.31
146.0215 C2H9ClNO4+ 2 146.0215 0.6
146.0604 C9H8NO+ 1 146.06 2.19
147.9963 C5H4ClFNO+ 2 147.996 2.19
148.0181 C11H2N+ 1 148.0182 -0.44
148.0559 C9H7FN+ 1 148.0557 1.39
149.0086 C5H2F3NO+ 1 149.0083 1.88
149.0151 C9H6Cl+ 1 149.0153 -0.9
149.0401 C6H9ClFN+ 2 149.0402 -1.05
149.992 C5HF3O2+ 2 149.9923 -2.17
150.0163 C5H3F3NO+ 1 150.0161 0.83
151.0356 C9H5F2+ 1 151.0354 1.17
152.9717 C5HClF3+ 1 152.9713 2.69
154.0654 C11H8N+ 1 154.0651 1.85
155.0735 C11H9N+ 2 155.073 3.28
156.0183 C4H9ClO4+ 2 156.0184 -0.37
156.0445 C10H6NO+ 1 156.0444 0.45
157.0459 C8H7F2O+ 2 157.0459 -0.62
157.0524 C10H7NO+ 1 157.0522 1.3
157.9806 C6H2ClFNO+ 2 157.9803 1.61
158.0403 C10H5FN+ 1 158.0401 1.62
158.0604 C10H8NO+ 2 158.06 2.53
159.0482 C10H6FN+ 1 159.0479 1.77
159.9761 C6HClF2N+ 1 159.976 0.44
161.0199 C10H3F2+ 1 161.0197 0.98
162.0167 C6H3F3NO+ 1 162.0161 3.43
162.0277 C10H4F2+ 1 162.0276 0.63
163.0242 C6H4F3NO+ 1 163.0239 1.72
164.0259 C12H4O+ 2 164.0257 1.43
164.032 C6H5F3NO+ 1 164.0318 1.31
164.0434 C10H6F2+ 1 164.0432 1.11
165.0104 C9H6ClO+ 1 165.0102 1.58
166.0652 C12H8N+ 1 166.0651 0.69
167.0064 C9H5ClF+ 2 167.0058 3.16
167.0369 C11H5NO+ 2 167.0366 1.88
168.0446 C11H6NO+ 1 168.0444 1.01
168.9901 C5H3ClF3N+ 2 168.9901 -0.02
169.026 C9H4F3+ 2 169.026 0.47
169.0325 C11H4FN+ 1 169.0322 1.37
174.0107 C10H5ClN+ 3 174.0105 0.9
175.0186 C10H6ClN+ 4 175.0183 1.55
176.0315 C10H4F2N+ 2 176.0306 4.82
176.051 C10H7FNO+ 2 176.0506 2.34
177.0387 C10H5F2N+ 1 177.0385 1.15
177.9868 C6H3ClF2NO+ 3 177.9866 1.27
178.0466 C10H6F2N+ 2 178.0463 1.62
179.0308 C7H8ClF2N+ 3 179.0308 -0.14
179.9824 C6H2ClF3N+ 1 179.9822 1.01
180.9904 C6H3ClF3N+ 2 180.9901 1.97
181.0256 C10H4F3+ 2 181.026 -1.77
181.9983 C6H4ClF3N+ 2 181.9979 1.99
182.034 C6H11ClO4+ 2 182.034 -0.37
182.0413 C9H6F2NO+ 1 182.0412 0.79
183.0295 C5H10ClNO4+ 2 183.0293 1.22
183.0685 C12H9NO+ 2 183.0679 3.74
184.0561 C12H7FN+ 2 184.0557 2.26
184.0758 C12H10NO+ 1 184.0757 0.43
185.0456 C5H12ClNO4+ 2 185.0449 3.58
186.0354 C11H5FNO+ 2 186.035 2.1
187.0431 C11H6FNO+ 2 187.0428 1.91
188.0309 C8H5F3NO+ 2 188.0318 -4.49
189.0387 C11H5F2N+ 2 189.0385 1.13
190.0466 C11H6F2N+ 2 190.0463 1.62
191.0421 C10H5F2N2+ 3 191.0415 2.98
192.0213 C10H7ClNO+ 4 192.0211 1.42
195.0063 C7H5ClF3N+ 1 195.0057 2.96
196.0373 C6H11ClNO4+ 2 196.0371 1.01
197.0447 C10H6F3N+ 2 197.0447 -0.13
197.9931 C6H4ClF3NO+ 2 197.9928 1.35
198.0527 C10H7F3N+ 1 198.0525 1.11
199.0367 C10H6F3O+ 2 199.0365 1.08
201.0405 C9H6F3NO+ 1 201.0396 4.43
202.0058 C11H3FO3+ 4 202.0061 -1.45
203.0135 C11H6ClNO+ 4 203.0132 1.36
204.046 C11H7FNO2+ 2 204.0455 2.19
204.0627 C9H9F3NO+ 2 204.0631 -1.94
205.9984 C8H4ClF3N+ 2 205.9979 2.58
206.0416 C11H6F2NO+ 2 206.0412 1.76
208.0372 C7H11ClNO4+ 2 208.0371 0.57
209.045 C7H12ClNO4+ 2 209.0449 0.4
210.0527 C11H7F3N+ 1 210.0525 0.71
212.0083 C7H6ClF3NO+ 3 212.0085 -0.86
213.9995 C10H5ClF2O+ 2 213.9992 1.77
214.0467 C13H6F2N+ 2 214.0463 2.14
215.0544 C13H7F2N+ 2 215.0541 1.55
216.0259 C12H4F2NO+ 2 216.0255 1.73
217.0338 C12H5F2NO+ 2 217.0334 2.11
218.0416 C12H6F2NO+ 2 218.0412 1.94
219.0063 C9H5ClF3N+ 2 219.0057 2.63
220.0152 C14H4O3+ 2 220.0155 -1.25
222.0119 C11H6ClFNO+ 4 222.0116 1.05
224.0686 C12H9F3N+ 1 224.0682 1.83
225.0402 C11H6F3NO+ 1 225.0396 2.89
226.0477 C11H7F3NO+ 1 226.0474 1.31
232.0144 C10H6ClF3N+ 2 232.0135 3.59
234.0366 C12H6F2NO2+ 2 234.0361 1.92
234.0533 C13H7F3N+ 1 234.0525 3.2
235.003 C11H6ClNO3+ 2 235.0031 -0.14
235.0607 C13H8F3N+ 1 235.0603 1.59
236.032 C12H5F3NO+ 1 236.0318 0.78
237.0398 C12H6F3NO+ 1 237.0396 1.01
238.0479 C12H7F3NO+ 1 238.0474 2.04
243.0062 C11H5ClF3N+ 2 243.0057 2
244.0139 C11H6ClF3N+ 2 244.0135 1.57
245.0222 C11H7ClF3N+ 1 245.0214 3.21
246.0324 C13H9ClNO2+ 3 246.0316 3.04
252.0026 C12H3F3O3+ 4 252.0029 -0.95
252.0631 C13H9F3NO+ 1 252.0631 -0.1
253.0346 C12H6F3NO2+ 2 253.0345 0.22
254.0427 C12H7F3NO2+ 1 254.0423 1.26
256.0143 C12H6ClF3N+ 2 256.0135 2.78
259.0009 C11H5ClF3NO+ 2 259.0006 0.9
260.0089 C11H6ClF3NO+ 2 260.0085 1.57
261.0168 C11H7ClF3NO+ 2 261.0163 1.89
269.993 C12H4ClF3NO+ 2 269.9928 0.81
272.0088 C15H3F3O2+ 2 272.008 2.96
288.0037 C12H6ClF3NO2+ 2 288.0034 1.19
302.0202 C13H8ClF3NO2+ 2 302.019 3.98
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
50.0152 1992.3 6
51.023 2440.8 7
53.0022 4063.6 12
53.0386 8012.9 25
53.9974 560.5 1
54.0465 4828.5 15
55.0179 10231.6 32
55.0543 3161.8 10
57.0136 507.3 1
61.0073 547.1 1
62.0152 3200.3 10
63.023 61880.3 197
64.0308 16189.2 51
65.0387 312288.4 999
66.0465 3760.3 12
66.9746 2313.3 7
67.0543 2323.7 7
68.9947 874.3 2
68.9972 1028.7 3
69.0337 454.4 1
72.984 7539.7 24
73.0285 1682.1 5
74.0151 11384.6 36
75.023 63697.3 203
76.0308 594.1 1
77.0386 3552.4 11
79.0179 2219.2 7
79.0543 4309.3 13
81.0336 33690.8 107
83.0493 734.6 2
84.9652 2733.5 8
89.0386 1942.7 6
90.034 5565 17
91.0543 284888.2 911
92.0258 42395.4 135
92.037 3925.2 12
92.0622 2941.3 9
93.0337 753.7 2
93.0699 4705.4 15
94.0415 19198.2 61
95.0493 12701.1 40
98.9842 4304.2 13
102.0465 2655.6 8
103.0544 2570.5 8
105.0338 1845.1 5
105.0448 7337.4 23
107.0105 2286.2 7
107.0493 1034.5 3
108.021 512.7 1
108.0444 1844.6 5
108.9654 2523.9 8
109.0285 24556.6 78
109.9792 732 2
111.0441 4851.3 15
111.9949 546.5 1
113.9912 533.8 1
114.0153 412.8 1
114.9993 432.2 1
115.0419 391.2 1
119.0107 1383 4
119.0366 4409.2 14
119.0494 3489.7 11
120.0445 8112.3 25
120.0571 912.5 2
121.0286 9839.4 31
121.0398 5683.3 18
126.0152 901.5 2
128.0496 3023.5 9
129.0577 1764.3 5
130.0403 2863.1 9
132.0258 2190.5 7
133.0451 528.7 1
137.9746 3078.1 9
139.042 573.5 1
139.0545 657.9 2
140.0496 19687.2 62
140.9717 1710.8 5
141.0575 1002 3
141.9794 3977.5 12
142.0101 1765.2 5
144.0447 903.5 2
145.0133 524.3 1
146.0215 2994.6 9
146.0604 609.6 1
147.9963 1846.8 5
148.0181 587.6 1
148.0559 879.1 2
149.0086 493.6 1
149.0151 401.9 1
149.0401 912 2
149.992 2533.9 8
150.0163 954.3 3
151.0356 15211.4 48
152.9717 757.4 2
154.0654 2449.4 7
155.0735 534.4 1
156.0183 442.6 1
156.0445 8693.7 27
157.0459 823 2
157.0524 12065.1 38
157.9806 7377.9 23
158.0403 15705.4 50
158.0604 2149.3 6
159.0482 8356.9 26
159.9761 5066.7 16
161.0199 847.7 2
162.0167 576.8 1
162.0277 2873.2 9
163.0242 843.9 2
164.0259 874 2
164.032 2739.2 8
164.0434 400.5 1
165.0104 3227.4 10
166.0652 3034 9
167.0064 651.4 2
167.0369 1592.5 5
168.0446 19126 61
168.9901 987.5 3
169.026 601.3 1
169.0325 1917.7 6
174.0107 1858.7 5
175.0186 18681.4 59
176.0315 729.5 2
176.051 1026.9 3
177.0387 1732.1 5
177.9868 3023.4 9
178.0466 15569.7 49
179.0308 3079.4 9
179.9824 18440.9 58
180.9904 1978.1 6
181.0256 639.5 2
181.9983 1880.6 6
182.034 10455.7 33
182.0413 987.5 3
183.0295 2340.4 7
183.0685 695.7 2
184.0561 964.5 3
184.0758 473.7 1
185.0456 5602.2 17
186.0354 4095.5 13
187.0431 5328.2 17
188.0309 12580.1 40
189.0387 24141.1 77
190.0466 18808.2 60
191.0421 791.9 2
192.0213 8820.7 28
195.0063 871.6 2
196.0373 1607.8 5
197.0447 793.9 2
197.9931 65080.8 208
198.0527 11330.6 36
199.0367 26254 83
201.0405 811.2 2
202.0058 1592.2 5
203.0135 5883.1 18
204.046 991.1 3
204.0627 479.1 1
205.9984 2615.4 8
206.0416 32607.3 104
208.0372 19972.6 63
209.045 75684 242
210.0527 1714.4 5
212.0083 4153 13
213.9995 2033.8 6
214.0467 876.9 2
215.0544 942.7 3
216.0259 49995.9 159
217.0338 5647.3 18
218.0416 11397 36
219.0063 6739.6 21
220.0152 840.2 2
222.0119 5531.9 17
224.0686 1739.2 5
225.0402 1818.8 5
226.0477 16157.5 51
232.0144 9530.9 30
234.0366 1564.2 5
234.0533 673.7 2
235.003 3658.1 11
235.0607 3209.6 10
236.032 3339.1 10
237.0398 13318.5 42
238.0479 789.2 2
243.0062 5417 17
244.0139 4404 14
245.0222 2003.3 6
246.0324 2216.8 7
252.0026 7569.6 24
252.0631 791.2 2
253.0346 4894.7 15
254.0427 3343.1 10
256.0143 513.1 1
259.0009 919.3 2
260.0089 19170.7 61
261.0168 1635.7 5
269.993 9597.1 30
272.0088 40919 130
288.0037 136727.1 437
302.0202 594.8 1
//
