ACCESSION: MSBNK-Eawag-EQ356208
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-03xr-9400000000-3bf04999904f0a86baac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.77
51.0042 CHF2+ 1 51.0041 1.71
51.023 C4H3+ 1 51.0229 1.64
52.0182 C3H2N+ 1 52.0182 0.28
52.0308 C4H4+ 1 52.0308 1.12
53.0023 C3HO+ 1 53.0022 1.49
53.0387 C4H5+ 1 53.0386 1.57
53.9975 C2NO+ 1 53.9974 0.74
54.0465 C4H6+ 1 54.0464 1.08
55.0179 C3H3O+ 1 55.0178 1.25
55.0543 C4H7+ 1 55.0542 0.97
57.0136 C3H2F+ 1 57.0135 0.97
61.0073 C5H+ 1 61.0073 0.71
62.0152 C5H2+ 1 62.0151 1.1
63.023 C5H3+ 1 63.0229 1.17
64.0182 C4H2N+ 1 64.0182 1.16
64.0308 C5H4+ 1 64.0308 0.91
65.0387 C5H5+ 1 65.0386 1.13
66.0465 C5H6+ 1 66.0464 0.88
66.9746 CHClF+ 1 66.9745 0.71
67.0543 C5H7+ 1 67.0542 0.94
68.0057 C4HF+ 1 68.0057 0.45
68.9947 CF3+ 1 68.9947 0.85
68.997 C3HO2+ 1 68.9971 -1.82
72.984 C3H2Cl+ 1 72.984 0.49
74.0152 C6H2+ 1 74.0151 0.66
75.0041 C3HF2+ 1 75.0041 0.63
75.0104 C5HN+ 1 75.0104 0.53
75.023 C6H3+ 1 75.0229 0.45
76.0182 C5H2N+ 1 76.0182 0.06
76.0308 C6H4+ 1 76.0308 0.64
77.0022 C5HO+ 1 77.0022 0.51
77.0386 C6H5+ 1 77.0386 0.17
78.034 C5H4N+ 1 78.0338 1.72
78.0465 C6H6+ 1 78.0464 1.13
79.0179 C5H3O+ 1 79.0178 0.37
79.0544 C6H7+ 1 79.0542 1.69
81.0135 C5H2F+ 1 81.0135 -0.43
81.0336 C5H5O+ 2 81.0335 1.1
82.0089 C4HFN+ 1 82.0088 1.42
83.0292 C5H4F+ 1 83.0292 1.03
84.9652 CClF2+ 1 84.9651 0.82
84.984 C4H2Cl+ 1 84.984 0.54
86.0151 C7H2+ 1 86.0151 -0.13
87.023 C7H3+ 1 87.0229 1.3
88.0121 C4H2F2+ 1 88.0119 1.84
88.0183 C6H2N+ 1 88.0182 1.19
88.0309 C7H4+ 1 88.0308 2.14
89.0387 C7H5+ 1 89.0386 1.05
90.0341 C6H4N+ 1 90.0338 2.72
90.0468 C7H6+ 1 90.0464 4.42
90.9746 C3HClF+ 1 90.9745 1.29
91.0544 C7H7+ 1 91.0542 1.46
92.0258 C6H4O+ 2 92.0257 1.45
92.0369 C5H4N2+ 1 92.0369 0.33
92.9949 C3F3+ 1 92.9947 2.89
93.0137 C6H2F+ 1 93.0135 2.21
93.0336 C6H5O+ 2 93.0335 1.6
94.009 C5HFN+ 1 94.0088 2.19
94.0215 C6H3F+ 1 94.0213 1.49
94.0414 C6H6O+ 2 94.0413 1.42
95.0493 C6H7O+ 2 95.0491 1.14
96.0247 C5H3FN+ 1 96.0244 2.67
96.0446 C5H6NO+ 1 96.0444 2.39
96.9843 C5H2Cl+ 1 96.984 3.05
98.0151 C8H2+ 1 98.0151 0.29
98.9842 CH4ClO3+ 1 98.9843 -1.5
99.0042 C5HF2+ 1 99.0041 1.18
99.0232 C8H3+ 1 99.0229 2.56
99.9994 C4F2N+ 1 99.9993 1.18
100.0184 C7H2N+ 1 100.0182 2.54
101.0027 C4H4ClN+ 2 101.0027 -0.28
101.0198 C5H3F2+ 1 101.0197 0.96
101.0389 C8H5+ 1 101.0386 3
102.0465 C8H6+ 1 102.0464 0.96
103.042 C7H5N+ 1 103.0417 3.2
103.0544 C8H7+ 1 103.0542 1.97
104.0132 C6H2NO+ 1 104.0131 1.34
105.0137 C7H2F+ 1 105.0135 1.57
105.0338 C4H8ClN+ 2 105.034 -1.89
105.0448 C6H5N2+ 1 105.0447 0.91
106.0216 C7H3F+ 1 106.0213 2.17
107.0105 C4H2F3+ 1 107.0103 1.67
107.0293 C7H4F+ 1 107.0292 1.36
108.0372 C7H5F+ 1 108.037 2.04
108.9652 C3ClF2+ 1 108.9651 1.19
109.9793 C5HClN+ 1 109.9792 1.15
111.0041 C6HF2+ 1 111.0041 0.15
111.023 C9H3+ 1 111.0229 0.84
111.9948 C5H3ClN+ 2 111.9949 -0.12
112.0122 C6H2F2+ 1 112.0119 2.43
112.0185 C8H2N+ 1 112.0182 2.45
112.0309 C9H4+ 1 112.0308 0.88
113.0387 C9H5+ 1 113.0386 0.83
114.034 C8H4N+ 1 114.0338 1.35
114.9993 C2H4ClF2N+ 2 114.9995 -1.78
115.0418 C8H5N+ 1 115.0417 1.39
115.0544 C9H7+ 1 115.0542 1.59
116.0496 C8H6N+ 1 116.0495 1.24
117.0137 C8H2F+ 1 117.0135 1.67
119.0105 C5H2F3+ 1 119.0103 1.67
120.0374 C8H5F+ 1 120.037 3.67
120.0448 C7H6NO+ 1 120.0444 3.41
121.0398 C6H5N2O+ 2 121.0396 1.66
122.0154 C10H2+ 1 122.0151 2.45
122.9998 C7H4Cl+ 1 122.9996 1.51
123.0043 C7HF2+ 1 123.0041 1.68
123.0105 C9HN+ 1 123.0104 1.3
123.0234 C10H3+ 1 123.0229 3.69
123.9998 C6F2N+ 1 123.9993 3.69
124.0185 C9H2N+ 1 124.0182 2.21
125.0077 C6HF2N+ 1 125.0072 4.02
125.0199 C7H3F2+ 1 125.0197 0.94
126.0152 C6H2F2N+ 1 126.015 1.65
127.0421 C9H5N+ 1 127.0417 3.14
127.9899 C5H3ClNO+ 3 127.9898 1.11
128.0496 C9H6N+ 1 128.0495 0.97
129.0448 C8H5N2+ 1 129.0447 0.27
129.9859 C5H2ClFN+ 2 129.9854 3.37
131.0293 C9H4F+ 1 131.0292 1.18
132.0186 C6H3F3+ 1 132.0181 3.51
132.0249 C5H4F2NO+ 2 132.0255 -4.67
132.0373 C9H5F+ 1 132.037 2.05
132.9654 C5ClF2+ 1 132.9651 2.18
133.0451 C9H6F+ 1 133.0448 1.92
134.0406 C8H5FN+ 2 134.0401 3.78
135.0045 C8HF2+ 1 135.0041 2.94
135.032 C7H5NO2+ 2 135.0315 3.93
136.0124 C8H2F2+ 1 136.0119 3.4
137.0202 C8H3F2+ 1 137.0197 3.19
137.9744 C6HClNO+ 1 137.9741 2.12
138.0111 C7H3FO2+ 3 138.0112 -0.5
138.028 C8H4F2+ 2 138.0276 3.42
138.0343 C10H4N+ 2 138.0338 3.8
139.0421 C10H5N+ 1 139.0417 3.02
139.0546 C11H7+ 1 139.0542 2.47
140.0497 C10H6N+ 1 140.0495 1.32
141.0138 C10H2F+ 1 141.0135 2.45
141.0576 C10H7N+ 1 141.0573 1.84
142.0101 C6H2F2NO+ 1 142.0099 1.71
143.0295 C10H4F+ 1 143.0292 2.13
144.026 C6H4F2NO+ 2 144.0255 3.08
144.0449 C9H6NO+ 2 144.0444 3.47
145.0264 C7H4F3+ 1 145.026 2.82
146.0214 C2H9ClNO4+ 2 146.0215 -0.77
146.0604 C9H8NO+ 1 146.06 2.19
147.0104 C11HN+ 1 147.0104 0.47
147.9963 C5H4ClFNO+ 2 147.996 2.26
148.0185 C11H2N+ 1 148.0182 2.06
149.02 C9H3F2+ 1 149.0197 2.13
149.04 C6H9ClFN+ 2 149.0402 -1.32
149.992 C5HF3O2+ 2 149.9923 -2.17
150.0351 C8H5FNO+ 1 150.035 0.54
151.0356 C9H5F2+ 1 151.0354 1.17
152.0311 C8H4F2N+ 2 152.0306 3.41
152.9718 C5HClF3+ 1 152.9713 3.21
154.0655 C11H8N+ 1 154.0651 2.3
156.0184 C4H9ClO4+ 2 156.0184 0.21
156.0243 C10H3FN+ 1 156.0244 -0.66
156.0444 C10H6NO+ 1 156.0444 0.32
157.0527 C10H7NO+ 2 157.0522 3.28
157.9806 C6H2ClFNO+ 2 157.9803 1.61
158.0403 C10H5FN+ 1 158.0401 1.81
159.048 C10H6FN+ 1 159.0479 0.64
159.9761 C6HClF2N+ 1 159.976 0.82
161.0202 C10H3F2+ 2 161.0197 2.9
162.0163 C6H3F3NO+ 1 162.0161 1.02
162.028 C10H4F2+ 2 162.0276 2.73
162.0347 C9H5FNO+ 1 162.035 -1.78
163.0235 C6H4F3NO+ 2 163.0239 -2.7
164.0314 C6H5F3NO+ 2 164.0318 -2.59
164.0498 C12H6N+ 2 164.0495 2.1
168.0247 C11H3FN+ 1 168.0244 1.47
168.0451 C11H6NO+ 2 168.0444 4.16
169.0263 C5H10ClO4+ 2 169.0262 0.69
169.033 C11H4FN+ 2 169.0322 4.39
170.0406 C11H5FN+ 2 170.0401 3.21
175.0185 C10H6ClN+ 3 175.0183 0.87
176.0311 C10H4F2N+ 2 176.0306 2.66
177.0392 C10H5F2N+ 2 177.0385 4.25
177.9871 C6HF3O3+ 3 177.9872 -0.95
178.0465 C10H6F2N+ 1 178.0463 1.34
179.9825 C6H2ClF3N+ 1 179.9822 1.35
180.0384 C10H6F2O+ 2 180.0381 1.26
182.0343 C6H11ClO4+ 2 182.034 1.33
184.0396 C11H6NO2+ 2 184.0393 1.6
187.0232 C11H3F2N+ 2 187.0228 2.21
188.0315 C8H5F3NO+ 2 188.0318 -1.67
188.0504 C11H7FNO+ 2 188.0506 -1.16
189.0391 C11H5F2N+ 2 189.0385 3.61
190.0464 C11H6F2N+ 1 190.0463 0.41
191.0418 C10H5F2N2+ 2 191.0415 1.41
196.0379 C6H11ClNO4+ 1 196.0371 4.12
197.9933 C6H4ClF3NO+ 2 197.9928 2.51
207.03 C7H10ClNO4+ 2 207.0293 3.2
208.0379 C7H11ClNO4+ 2 208.0371 3.6
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
50.0152 12584.5 82
51.0042 2536 16
51.023 16478.6 108
52.0182 1485.5 9
52.0308 3041.1 20
53.0023 13862.5 91
53.0387 15397.9 101
53.9975 2151 14
54.0465 3440.6 22
55.0179 7429.8 48
55.0543 898.4 5
57.0136 9624.4 63
61.0073 4609.8 30
62.0152 18580.7 122
63.023 151568.5 999
64.0182 4473 29
64.0308 15571.6 102
65.0387 127249.6 838
66.0465 8503.3 56
66.9746 4970.8 32
67.0543 712.1 4
68.0057 578.3 3
68.9947 22075.6 145
68.997 1306.3 8
72.984 12519.3 82
74.0152 55108.4 363
75.0041 22090.4 145
75.0104 7745.2 51
75.023 46154.8 304
76.0182 8237.8 54
76.0308 3556.1 23
77.0022 1485.3 9
77.0386 6803.5 44
78.034 723.7 4
78.0465 2510 16
79.0179 5520.9 36
79.0544 1450 9
81.0135 3442 22
81.0336 25556.2 168
82.0089 721.7 4
83.0292 1447.3 9
84.9652 14947.3 98
84.984 3454.5 22
86.0151 3694.7 24
87.023 6076 40
88.0121 1748.8 11
88.0183 2918.2 19
88.0309 1537.8 10
89.0387 5324.7 35
90.0341 656.6 4
90.0468 445.1 2
90.9746 7702.2 50
91.0544 18027.9 118
92.0258 4515.8 29
92.0369 442.2 2
92.9949 1651 10
93.0137 648.4 4
93.0336 492.6 3
94.009 446.3 2
94.0215 594.8 3
94.0414 4340.2 28
95.0493 13287.3 87
96.0247 879.2 5
96.0446 606.5 3
96.9843 737.9 4
98.0151 2722.6 17
98.9842 2695.2 17
99.0042 9402.8 61
99.0232 1790.2 11
99.9994 5960.8 39
100.0184 1962.8 12
101.0027 727.1 4
101.0198 4622.7 30
101.0389 2024.4 13
102.0465 18981 125
103.042 797.4 5
103.0544 522.9 3
104.0132 2086.1 13
105.0137 3094.7 20
105.0338 2039.6 13
105.0448 9476.2 62
106.0216 478.2 3
107.0105 1829.1 12
107.0293 3354.1 22
108.0372 1695.5 11
108.9652 21945.3 144
109.9793 25323.7 166
111.0041 454.2 2
111.023 8832.6 58
111.9948 586.4 3
112.0122 1446.3 9
112.0185 2286.3 15
112.0309 1323 8
113.0387 23301.8 153
114.034 4703.1 30
114.9993 573.1 3
115.0418 735.8 4
115.0544 510.6 3
116.0496 393.6 2
117.0137 1417.9 9
119.0105 7483.7 49
120.0374 2206.5 14
120.0448 1585.8 10
121.0398 1608.2 10
122.0154 931.5 6
122.9998 596.7 3
123.0043 885.3 5
123.0105 680.6 4
123.0234 1554.5 10
123.9998 2170.8 14
124.0185 688.4 4
125.0077 1675.4 11
125.0199 4252.1 28
126.0152 4797.3 31
127.0421 1823.3 12
127.9899 3683.4 24
128.0496 10844.9 71
129.0448 8547.2 56
129.9859 919.1 6
131.0293 17624.7 116
132.0186 2230.2 14
132.0249 2976.8 19
132.0373 1471.8 9
132.9654 3451.2 22
133.0451 1700.2 11
134.0406 553.7 3
135.0045 522.6 3
135.032 535.8 3
136.0124 579.4 3
137.0202 464.2 3
137.9744 1762.8 11
138.0111 904.6 5
138.028 1688.4 11
138.0343 5487.4 36
139.0421 3830.7 25
139.0546 539.1 3
140.0497 11803.8 77
141.0138 632.6 4
141.0576 770.7 5
142.0101 782.8 5
143.0295 498.9 3
144.026 1411.8 9
144.0449 2168.5 14
145.0264 1470.6 9
146.0214 537.5 3
146.0604 1492.9 9
147.0104 3318.2 21
147.9963 745.8 4
148.0185 3808.5 25
149.02 2362 15
149.04 2798 18
149.992 792.7 5
150.0351 717.9 4
151.0356 23241.7 153
152.0311 408.6 2
152.9718 2401.6 15
154.0655 733.4 4
156.0184 2121 13
156.0243 528.2 3
156.0444 4549.2 29
157.0527 2085.4 13
157.9806 1352.7 8
158.0403 11313.6 74
159.048 3721.9 24
159.9761 5107.2 33
161.0202 1609.7 10
162.0163 416.9 2
162.028 6439.5 42
162.0347 1060 6
163.0235 800.8 5
164.0314 886.9 5
164.0498 721.2 4
168.0247 581 3
168.0451 1620.5 10
169.0263 3505.8 23
169.033 1912.4 12
170.0406 1469.9 9
175.0185 482.8 3
176.0311 3872.9 25
177.0392 2189.5 14
177.9871 557.5 3
178.0465 605 3
179.9825 1411.7 9
180.0384 352.6 2
182.0343 1685.5 11
184.0396 1809.6 11
187.0232 1296.9 8
188.0315 2107.4 13
188.0504 412.3 2
189.0391 2332.5 15
190.0464 3522.5 23
191.0418 695.2 4
196.0379 440.6 2
197.9933 1552.8 10
207.03 571.7 3
208.0379 1500.5 9
//
