ACCESSION: MSBNK-Eawag-EQ356207
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-02t9-9600000000-41aedcc14fd1673eb14a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 1.44
52.0308 C4H4+ 1 52.0308 1.12
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 0.37
54.0465 C4H6+ 1 54.0464 2.19
55.0179 C3H3O+ 1 55.0178 1.07
55.0543 C4H7+ 1 55.0542 0.79
57.0136 C3H2F+ 1 57.0135 1.15
61.0073 C5H+ 1 61.0073 0.71
62.0152 C5H2+ 1 62.0151 1.43
63.023 C5H3+ 1 63.0229 1.17
64.0183 C4H2N+ 1 64.0182 1.79
64.0308 C5H4+ 1 64.0308 1.23
65.0387 C5H5+ 1 65.0386 1.13
66.0464 C5H6+ 1 66.0464 0.73
66.9746 CHClF+ 1 66.9745 1.01
67.0543 C5H7+ 1 67.0542 0.65
68.9947 CF3+ 1 68.9947 0.85
68.997 C3HO2+ 1 68.9971 -1.82
72.984 C3H2Cl+ 1 72.984 0.77
74.0152 C6H2+ 1 74.0151 0.66
75.0041 C3HF2+ 1 75.0041 0.49
75.023 C6H3+ 1 75.0229 0.58
76.0182 C5H2N+ 1 76.0182 -0.34
76.0308 C6H4+ 1 76.0308 0.51
77.0022 C5HO+ 1 77.0022 0.51
77.0386 C6H5+ 1 77.0386 0.56
78.0339 C5H4N+ 1 78.0338 0.83
78.0465 C6H6+ 1 78.0464 1.39
79.0179 C5H3O+ 1 79.0178 1
79.0542 C6H7+ 1 79.0542 0.17
81.0336 C5H5O+ 2 81.0335 1.1
83.0292 C5H4F+ 1 83.0292 0.79
84.9652 CClF2+ 1 84.9651 0.94
84.9839 C4H2Cl+ 1 84.984 -0.4
87.023 C7H3+ 1 87.0229 0.73
88.0183 C6H2N+ 1 88.0182 0.96
89.0387 C7H5+ 1 89.0386 0.94
90.034 C6H4N+ 1 90.0338 1.6
90.0465 C7H6+ 1 90.0464 0.65
90.9747 C3HClF+ 1 90.9745 1.73
91.0543 C7H7+ 1 91.0542 1.35
92.0258 C6H4O+ 2 92.0257 1.02
92.0369 C5H4N2+ 1 92.0369 -0.21
93.0338 C6H5O+ 2 93.0335 2.89
93.07 C7H9+ 1 93.0699 1.22
94.0415 C6H6O+ 2 94.0413 1.53
95.0492 C6H7O+ 2 95.0491 0.93
96.0247 C5H3FN+ 1 96.0244 2.67
96.0445 C5H6NO+ 1 96.0444 1.46
98.9843 CH4ClO3+ 1 98.9843 -0.49
99.0041 C5HF2+ 1 99.0041 0.58
99.9995 C4F2N+ 1 99.9993 1.48
101.0197 C5H3F2+ 1 101.0197 -0.03
101.0386 C8H5+ 1 101.0386 0.53
102.0465 C8H6+ 1 102.0464 1.16
103.0416 C7H5N+ 1 103.0417 -0.78
103.0543 C8H7+ 1 103.0542 0.71
104.0133 C6H2NO+ 1 104.0131 2.31
105.0336 C7H5O+ 2 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 1.19
107.0103 C4H2F3+ 1 107.0103 0.18
107.0293 C7H4F+ 1 107.0292 1.17
108.0371 C7H5F+ 1 108.037 0.93
108.0444 C6H6NO+ 1 108.0444 0.28
108.9653 C3ClF2+ 1 108.9651 1.37
109.0286 C6H5O2+ 2 109.0284 2.15
109.9793 C5HClN+ 1 109.9792 0.97
110.0364 C6H6O2+ 2 110.0362 1.54
111.023 C9H3+ 1 111.0229 0.3
111.0442 C6H7O2+ 2 111.0441 1.3
111.9949 C5H3ClN+ 2 111.9949 0.33
112.0186 C8H2N+ 1 112.0182 3.79
112.031 C9H4+ 1 112.0308 2.13
113.0387 C9H5+ 1 113.0386 1.09
113.9913 C5F2O+ 2 113.9912 1.56
114.0153 C5H2F2N+ 1 114.015 3.14
114.0341 C8H4N+ 1 114.0338 2.67
115.0543 C9H7+ 1 115.0542 0.55
116.0498 C8H6N+ 1 116.0495 3.14
119.0105 C5H2F3+ 1 119.0103 2.01
119.0368 C7H5NO+ 1 119.0366 1.64
119.049 C8H7O+ 2 119.0491 -0.85
120.0374 C8H5F+ 1 120.037 3.25
120.0446 C7H6NO+ 1 120.0444 1.75
121.0285 C7H5O2+ 2 121.0284 0.78
121.0397 C6H5N2O+ 2 121.0396 0.25
122.9995 C7H4Cl+ 1 122.9996 -0.44
125.007 C6HF2N+ 1 125.0072 -0.94
125.0197 C7H3F2+ 1 125.0197 0.06
126.0152 C6H2F2N+ 1 126.015 1.57
127.0418 C9H5N+ 1 127.0417 1.1
127.9899 C5H3ClNO+ 3 127.9898 0.72
128.0496 C9H6N+ 1 128.0495 1.28
129.0447 C8H5N2+ 1 129.0447 0.04
129.0575 C9H7N+ 1 129.0573 1.23
129.9854 C5H2ClFN+ 1 129.9854 -0.32
130.0402 C7H4N3+ 1 130.04 1.74
131.0293 C9H4F+ 1 131.0292 1.18
131.0493 C9H7O+ 2 131.0491 1.36
132.0182 C6H3F3+ 1 132.0181 0.18
132.0257 C5H4F2NO+ 1 132.0255 0.93
132.037 C9H5F+ 1 132.037 0.53
132.9651 C5ClF2+ 1 132.9651 0
133.045 C9H6F+ 1 133.0448 1.47
134.04 C8H5FN+ 1 134.0401 -0.77
135.0043 C8HF2+ 1 135.0041 1.46
135.0313 C7H5NO2+ 1 135.0315 -1.18
137.0199 C8H3F2+ 1 137.0197 1.29
137.9745 C6HClNO+ 1 137.9741 2.55
138.0274 C8H4F2+ 1 138.0276 -0.78
138.0341 C10H4N+ 1 138.0338 1.7
139.042 C10H5N+ 1 139.0417 2.58
139.0542 C11H7+ 1 139.0542 -0.41
140.0496 C10H6N+ 1 140.0495 1.17
140.9714 C4HClF3+ 1 140.9713 0.43
141.0134 C10H2F+ 1 141.0135 -0.46
141.0573 C10H7N+ 1 141.0573 -0.22
142.01 C6H2F2NO+ 1 142.0099 0.8
143.0293 C10H4F+ 1 143.0292 1.02
144.0255 C6H4F2NO+ 1 144.0255 -0.25
144.0446 C9H6NO+ 1 144.0444 1.66
145.0134 C6H2F3N+ 2 145.0134 0.1
145.0261 C7H4F3+ 1 145.026 1.16
146.0215 C2H9ClNO4+ 2 146.0215 0.33
146.0604 C9H8NO+ 1 146.06 2.19
147.0104 C11HN+ 1 147.0104 0.34
147.9959 C5H4ClFNO+ 2 147.996 -0.72
148.0184 C11H2N+ 1 148.0182 1.52
148.0558 C9H7FN+ 1 148.0557 0.85
149.0198 C9H3F2+ 1 149.0197 0.52
149.9916 C5H3ClF2N+ 3 149.9917 -0.53
150.0349 C8H5FNO+ 1 150.035 -0.32
151.0356 C9H5F2+ 1 151.0354 1.37
152.0306 C8H4F2N+ 1 152.0306 -0.08
152.9715 C5HClF3+ 1 152.9713 0.79
154.065 C11H8N+ 1 154.0651 -0.69
156.0183 C4H9ClO4+ 2 156.0184 -0.44
156.0446 C10H6NO+ 1 156.0444 1.6
157.0458 C8H7F2O+ 2 157.0459 -1
157.0523 C10H7NO+ 1 157.0522 0.54
157.9804 C6H2ClFNO+ 2 157.9803 0.47
158.0403 C10H5FN+ 1 158.0401 1.43
158.0599 C10H8NO+ 1 158.06 -0.57
159.0481 C10H6FN+ 1 159.0479 1.45
159.9762 C6HClF2N+ 1 159.976 1.38
161.0197 C10H3F2+ 1 161.0197 -0.27
162.0161 C6H3F3NO+ 1 162.0161 0.03
162.0278 C10H4F2+ 1 162.0276 1.74
162.0345 C9H5FNO+ 2 162.035 -3.08
163.0236 C6H4F3NO+ 2 163.0239 -2.45
164.0258 C12H4O+ 2 164.0257 1.12
164.0318 C6H5F3NO+ 1 164.0318 -0.09
164.0428 C10H6F2+ 1 164.0432 -2.61
164.0493 C12H6N+ 1 164.0495 -1.19
165.0101 C9H6ClO+ 1 165.0102 -0.66
166.0651 C12H8N+ 1 166.0651 -0.4
167.0059 C9H5ClF+ 1 167.0058 0.28
167.0368 C11H5NO+ 1 167.0366 1.23
168.0251 C11H3FN+ 2 168.0244 4.02
168.0446 C11H6NO+ 1 168.0444 1.19
169.0261 C9H4F3+ 2 169.026 0.58
169.0322 C11H4FN+ 1 169.0322 -0.23
170.0404 C11H5FN+ 2 170.0401 1.86
171.0415 C9H6F3+ 2 171.0416 -0.83
174.0107 C10H5ClN+ 3 174.0105 0.9
176.0309 C10H4F2N+ 2 176.0306 1.69
176.0506 C10H7FNO+ 1 176.0506 -0.1
177.0387 C10H5F2N+ 2 177.0385 1.65
177.9865 C6H3ClF2NO+ 3 177.9866 -0.36
178.0466 C10H6F2N+ 2 178.0463 1.79
179.9824 C6H2ClF3N+ 1 179.9822 1.18
180.038 C10H6F2O+ 2 180.0381 -0.85
182.0339 C10H5F3+ 2 182.0338 0.68
182.0412 C9H6F2NO+ 1 182.0412 -0.2
183.0292 C5H10ClNO4+ 2 183.0293 -0.47
184.0397 C11H6NO2+ 2 184.0393 1.93
184.056 C12H7FN+ 2 184.0557 1.66
186.0354 C11H5FNO+ 2 186.035 2.37
187.0227 C11H3F2N+ 1 187.0228 -0.36
187.0429 C11H6FNO+ 1 187.0428 0.68
188.0311 C8H5F3NO+ 2 188.0318 -3.7
188.0508 C11H7FNO+ 1 188.0506 1.07
189.0387 C11H5F2N+ 2 189.0385 1.29
190.0465 C11H6F2N+ 2 190.0463 1.04
191.0414 C10H5F2N2+ 1 191.0415 -0.53
196.0369 C6H11ClNO4+ 2 196.0371 -1.23
197.0442 C10H6F3N+ 2 197.0447 -2.72
197.9931 C6H4ClF3NO+ 2 197.9928 1.5
198.0528 C10H7F3N+ 1 198.0525 1.36
199.0368 C7H9ClF3N+ 2 199.037 -0.92
204.0454 C11H7FNO2+ 2 204.0455 -0.6
206.0417 C11H6F2NO+ 2 206.0412 2.49
207.0292 C7H10ClNO4+ 2 207.0293 -0.42
208.0371 C7H11ClNO4+ 2 208.0371 0.04
209.045 C7H12ClNO4+ 2 209.0449 0.25
214.0466 C13H6F2N+ 2 214.0463 1.67
218.0412 C12H6F2NO+ 1 218.0412 0.11
219.0062 C9H5ClF3N+ 2 219.0057 2.18
224.0071 C11H5ClF2N+ 3 224.0073 -0.71
225.04 C11H6F3NO+ 1 225.0396 1.69
234.0361 C12H6F2NO2+ 3 234.0361 -0.09
236.0316 C12H5F3NO+ 2 236.0318 -0.57
237.0399 C12H6F3NO+ 1 237.0396 1.14
243.0062 C11H5ClF3N+ 2 243.0057 1.92
253.0347 C12H6F3NO2+ 1 253.0345 0.69
269.993 C12H4ClF3NO+ 2 269.9928 0.81
272.0086 C15H3F3O2+ 3 272.008 2.19
288.0036 C12H6ClF3NO2+ 3 288.0034 0.77
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
50.0152 6299.1 25
51.023 8070.8 32
52.0308 967.7 3
53.0023 8821.6 35
53.0386 13964.4 56
53.9975 868.2 3
54.0465 5874.5 23
55.0179 9725.5 39
55.0543 2887.4 11
57.0136 5694.8 22
61.0073 2237.3 9
62.0152 9819.2 39
63.023 124006.3 500
64.0183 3630.4 14
64.0308 25716 103
65.0387 247680.8 999
66.0464 9386.4 37
66.9746 3789.1 15
67.0543 2091.3 8
68.9947 9004.4 36
68.997 1331.9 5
72.984 12889.5 51
74.0152 34182.5 137
75.0041 10625.4 42
75.023 60941.4 245
76.0182 2517.1 10
76.0308 2436.3 9
77.0022 445.8 1
77.0386 6791.1 27
78.0339 362.7 1
78.0465 812.9 3
79.0179 5208.8 21
79.0542 4396.1 17
81.0336 45780.3 184
83.0292 793 3
84.9652 11583.3 46
84.9839 1704.5 6
87.023 890.3 3
88.0183 722.2 2
89.0387 2997.1 12
90.034 2274.6 9
90.0465 595.9 2
90.9747 6347.1 25
91.0543 72602.3 292
92.0258 14960.4 60
92.0369 1889.8 7
93.0338 728.2 2
93.07 417.1 1
94.0415 10866.6 43
95.0492 14022.1 56
96.0247 493.1 1
96.0445 565.2 2
98.9843 2039 8
99.0041 3659.3 14
99.9995 4570.9 18
101.0197 633.6 2
101.0386 469.4 1
102.0465 14804.7 59
103.0416 468.5 1
103.0543 897.2 3
104.0133 2716.9 10
105.0336 2251.4 9
105.0448 10773.4 43
107.0103 2246.9 9
107.0293 1738.9 7
108.0371 1693.8 6
108.0444 520.4 2
108.9653 16486.6 66
109.0286 8052 32
109.9793 11372.9 45
110.0364 843.5 3
111.023 4245.8 17
111.0442 5261.6 21
111.9949 1724 6
112.0186 575.6 2
112.031 619.2 2
113.0387 13386.7 53
113.9913 617.2 2
114.0153 452.9 1
114.0341 3281.4 13
115.0543 556 2
116.0498 538.2 2
119.0105 6414.7 25
119.0368 1633.1 6
119.049 667.2 2
120.0374 575.7 2
120.0446 4128 16
121.0285 2131 8
121.0397 4447.9 17
122.9995 415.6 1
125.007 522.8 2
125.0197 943.1 3
126.0152 4834.7 19
127.0418 628.2 2
127.9899 2207.5 8
128.0496 12234.7 49
129.0447 3970.9 16
129.0575 4399.3 17
129.9854 1829.8 7
130.0402 2763.8 11
131.0293 7601.2 30
131.0493 2324.3 9
132.0182 1950.6 7
132.0257 5279.9 21
132.037 861.2 3
132.9651 1992.7 8
133.045 3010.8 12
134.04 558.5 2
135.0043 389.9 1
135.0313 392.5 1
137.0199 481.6 1
137.9745 4042.4 16
138.0274 875.8 3
138.0341 2830.5 11
139.042 5592 22
139.0542 1709.2 6
140.0496 28654 115
140.9714 491.2 1
141.0134 2345.8 9
141.0573 3335 13
142.01 3562.4 14
143.0293 920 3
144.0255 861.8 3
144.0446 3346 13
145.0134 1903.8 7
145.0261 1757.4 7
146.0215 4589.8 18
146.0604 1295.7 5
147.0104 468.7 1
147.9959 1940.9 7
148.0184 6239.7 25
148.0558 1899.5 7
149.0198 754.1 3
149.9916 2530.7 10
150.0349 524.1 2
151.0356 41962.2 169
152.0306 1776.2 7
152.9715 3516.4 14
154.065 2053.1 8
156.0183 3244.9 13
156.0446 12245.5 49
157.0458 803.9 3
157.0523 8318.1 33
157.9804 7988.8 32
158.0403 23410.5 94
158.0599 1998.5 8
159.0481 9823.8 39
159.9762 12074.2 48
161.0197 2394.9 9
162.0161 1810.6 7
162.0278 9281 37
162.0345 880.2 3
163.0236 2834.5 11
164.0258 334.3 1
164.0318 4474.9 18
164.0428 543.9 2
164.0493 441.9 1
165.0101 2461.7 9
166.0651 1809.9 7
167.0059 782.8 3
167.0368 702.2 2
168.0251 3395.6 13
168.0446 9548.8 38
169.0261 1001 4
169.0322 4596.8 18
170.0404 1617.9 6
171.0415 2224.2 8
174.0107 1726.4 6
176.0309 6516.6 26
176.0506 1566.6 6
177.0387 5266.2 21
177.9865 2676.8 10
178.0466 5481.7 22
179.9824 10070.4 40
180.038 518.7 2
182.0339 8404.3 33
182.0412 1189 4
183.0292 2244.8 9
184.0397 4523.3 18
184.056 632.7 2
186.0354 4352.8 17
187.0227 2076.5 8
187.0429 1721.2 6
188.0311 5911.7 23
188.0508 1503.8 6
189.0387 12052 48
190.0465 15964.1 64
191.0414 1897.1 7
196.0369 1755.7 7
197.0442 2235 9
197.9931 16913.7 68
198.0528 2914.3 11
199.0368 5407.8 21
204.0454 439.9 1
206.0417 6249.3 25
207.0292 2923.2 11
208.0371 12498.5 50
209.045 8106.5 32
214.0466 578.6 2
218.0412 3429.1 13
219.0062 477.9 1
224.0071 2203.7 8
225.04 459 1
234.0361 781.6 3
236.0316 650 2
237.0399 450.6 1
243.0062 713.5 2
253.0347 1500.1 6
269.993 5222.2 21
272.0086 613.3 2
288.0036 6671.5 26
//
