ACCESSION: MSBNK-Eawag-EQ356205
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00kf-9370000000-4cdb0b8a322c83940b29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.03
51.023 C4H3+ 1 51.0229 1.64
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 1.01
54.0465 C4H6+ 1 54.0464 1.45
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 0.97
57.0699 C4H9+ 1 57.0699 1.11
60.0809 C3H10N+ 1 60.0808 1.4
62.0151 C5H2+ 1 62.0151 -0.67
63.023 C5H3+ 1 63.0229 0.69
64.0308 C5H4+ 1 64.0308 0.6
65.0386 C5H5+ 1 65.0386 0.98
66.0465 C5H6+ 1 66.0464 0.88
67.0544 C5H7+ 1 67.0542 1.99
69.0336 C4H5O+ 1 69.0335 0.85
69.07 C5H9+ 1 69.0699 1.5
72.984 C3H2Cl+ 1 72.984 0.9
73.0284 C3H5O2+ 1 73.0284 0.19
74.0151 C6H2+ 1 74.0151 0.52
75.023 C6H3+ 1 75.0229 0.45
77.0386 C6H5+ 1 77.0386 0.17
79.0178 C5H3O+ 1 79.0178 -0.14
79.0543 C6H7+ 1 79.0542 0.55
80.0621 C6H8+ 1 80.0621 0.98
81.0336 C5H5O+ 2 81.0335 1.1
81.07 C6H9+ 1 81.0699 1.27
83.0491 C5H7O+ 1 83.0491 -0.14
90.034 C6H4N+ 1 90.0338 1.72
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 1.14
92.0258 C6H4O+ 2 92.0257 0.91
92.037 C5H4N2+ 1 92.0369 0.77
92.0621 C7H8+ 1 92.0621 0.52
93.0336 C6H5O+ 2 93.0335 1.49
93.07 C7H9+ 1 93.0699 1.11
94.0414 C6H6O+ 2 94.0413 0.78
95.0493 C6H7O+ 2 95.0491 1.35
98.9843 CH4ClO3+ 1 98.9843 -0.69
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 -0.16
105.0336 C7H5O+ 2 105.0335 1.32
105.0448 C6H5N2+ 1 105.0447 0.34
107.0103 C4H2F3+ 1 107.0103 -0.1
107.0492 C7H7O+ 2 107.0491 0.83
108.0444 C6H6NO+ 1 108.0444 0.46
109.0285 C6H5O2+ 2 109.0284 1.14
109.0649 C7H9O+ 2 109.0648 0.72
110.0364 C6H6O2+ 2 110.0362 1.63
111.0441 C6H7O2+ 2 111.0441 0.76
119.0368 C7H5NO+ 1 119.0366 2.06
119.0493 C8H7O+ 2 119.0491 1.42
119.0606 C7H7N2+ 1 119.0604 2.23
120.0446 C7H6NO+ 1 120.0444 1.41
120.057 C8H8O+ 2 120.057 0.28
121.0285 C7H5O2+ 2 121.0284 1.19
121.0396 C6H5N2O+ 2 121.0396 -0.24
121.0648 C8H9O+ 2 121.0648 0.07
131.0492 C9H7O+ 2 131.0491 0.6
137.9745 C6HClNO+ 1 137.9741 2.7
140.0495 C10H6N+ 1 140.0495 0.32
141.9793 C4H2ClF3+ 1 141.9792 0.68
142.0101 C6H2F2NO+ 1 142.0099 1.29
146.0216 C2H9ClNO4+ 2 146.0215 0.95
149.0086 C5H2F3NO+ 1 149.0083 1.75
149.9919 C5H3ClF2N+ 2 149.9917 1.8
150.0166 C5H3F3NO+ 1 150.0161 3.3
151.0356 C9H5F2+ 1 151.0354 1.24
154.0655 C11H8N+ 1 154.0651 2.3
156.0445 C10H6NO+ 1 156.0444 0.45
157.0524 C10H7NO+ 1 157.0522 0.92
157.9806 C6H2ClFNO+ 2 157.9803 1.54
158.0402 C10H5FN+ 1 158.0401 1.18
159.0479 C10H6FN+ 1 159.0479 0.32
159.9763 C6HClF2N+ 1 159.976 1.69
164.0258 C12H4O+ 2 164.0257 0.75
164.0319 C6H5F3NO+ 1 164.0318 0.64
165.0104 C9H6ClO+ 1 165.0102 1.58
166.0656 C12H8N+ 2 166.0651 2.62
168.0446 C11H6NO+ 1 168.0444 1.13
168.9904 C5H3ClF3N+ 2 168.9901 1.88
169.9743 C5H2ClF3O+ 1 169.9741 1.42
171.0415 C9H6F3+ 2 171.0416 -0.65
175.0185 C10H6ClN+ 3 175.0183 1.1
176.0511 C10H7FNO+ 2 176.0506 2.51
177.9868 C6H3ClF2NO+ 3 177.9866 1.27
178.0465 C10H6F2N+ 1 178.0463 1.39
179.0306 C7H8ClF2N+ 3 179.0308 -1.31
179.9824 C6H2ClF3N+ 1 179.9822 0.68
180.9902 C6H3ClF3N+ 2 180.9901 0.7
181.9981 C6H4ClF3N+ 2 181.9979 0.95
182.0339 C10H5F3+ 2 182.0338 0.68
183.0682 C12H9NO+ 2 183.0679 1.83
184.0561 C12H7FN+ 2 184.0557 2.1
184.0761 C12H10NO+ 2 184.0757 1.95
185.0451 C5H12ClNO4+ 2 185.0449 0.94
186.0353 C11H5FNO+ 2 186.035 1.78
187.043 C11H6FNO+ 1 187.0428 0.89
188.0309 C8H5F3NO+ 2 188.0318 -4.76
189.0386 C11H5F2N+ 1 189.0385 0.86
190.0468 C11H6F2N+ 2 190.0463 2.51
192.0212 C10H7ClNO+ 3 192.0211 0.64
195.0063 C7H5ClF3N+ 1 195.0057 2.96
196.9855 C6H3ClF3NO+ 1 196.985 2.8
197.993 C6H4ClF3NO+ 2 197.9928 1.2
198.0526 C10H7F3N+ 1 198.0525 0.5
199.0367 C10H6F3O+ 2 199.0365 0.87
201.0401 C9H6F3NO+ 1 201.0396 2.54
203.0135 C11H6ClNO+ 4 203.0132 1.27
204.021 C11H7ClNO+ 3 204.0211 -0.19
205.9985 C8H4ClF3N+ 1 205.9979 3.17
206.0414 C11H6F2NO+ 2 206.0412 1.23
208.0371 C7H11ClNO4+ 2 208.0371 0.04
209.045 C7H12ClNO4+ 2 209.0449 0.16
210.0529 C11H7F3N+ 1 210.0525 1.9
212.0082 C7H6ClF3NO+ 3 212.0085 -1.14
212.0708 C13H10NO2+ 2 212.0706 1.06
213.9995 C10H5ClF2O+ 2 213.9992 1.45
215.0545 C13H7F2N+ 2 215.0541 2.01
216.0259 C12H4F2NO+ 2 216.0255 1.54
217.0335 C12H5F2NO+ 2 217.0334 0.82
218.0419 C12H6F2NO+ 2 218.0412 3.04
219.006 C9H5ClF3N+ 2 219.0057 1.17
220.0147 C14H4O3+ 1 220.0155 -3.57
220.0326 C12H8ClFN+ 4 220.0324 1.08
221.0243 C11H6FO4+ 4 221.0245 -0.56
222.0118 C11H6ClFNO+ 4 222.0116 0.74
224.0076 C11H5ClF2N+ 4 224.0073 1.43
224.0687 C12H9F3N+ 1 224.0682 2.63
225.0399 C11H6F3NO+ 1 225.0396 1.2
226.0477 C11H7F3NO+ 1 226.0474 1.22
232.0138 C10H6ClF3N+ 2 232.0135 0.96
233.9929 C9H4ClF3NO+ 2 233.9928 0.33
234.0368 C12H6F2NO2+ 2 234.0361 2.86
234.0526 C13H7F3N+ 1 234.0525 0.51
235.0031 C11H6ClNO3+ 3 235.0031 0.25
235.0605 C13H8F3N+ 1 235.0603 0.62
236.0082 C12H3F3O2+ 3 236.008 0.95
236.0321 C12H5F3NO+ 1 236.0318 1.38
237.0399 C12H6F3NO+ 1 237.0396 1.18
238.0476 C12H7F3NO+ 1 238.0474 0.78
243.0059 C11H5ClF3N+ 2 243.0057 0.56
244.0139 C11H6ClF3N+ 2 244.0135 1.65
245.0218 C11H7ClF3N+ 2 245.0214 1.7
246.0316 C13H9ClNO2+ 3 246.0316 -0.09
247.0396 C13H10ClNO2+ 3 247.0395 0.58
248.028 C13H6F2O3+ 4 248.028 0.27
252.0632 C13H9F3NO+ 1 252.0631 0.5
254.0426 C12H7F3NO2+ 1 254.0423 0.99
260.009 C11H6ClF3NO+ 2 260.0085 1.91
260.0454 C12H10ClF3N+ 2 260.0448 2.24
261.0166 C11H7ClF3NO+ 2 261.0163 1.39
269.9927 C12H4ClF3NO+ 3 269.9928 -0.45
270.0297 C13H8ClF3N+ 1 270.0292 2.01
272.0087 C15H3F3O2+ 2 272.008 2.85
280.0581 C14H9F3NO2+ 1 280.058 0.32
288.0036 C12H6ClF3NO2+ 3 288.0034 0.98
289.0115 C12H7ClF3NO2+ 2 289.0112 1.06
290.0195 C12H8ClF3NO2+ 2 290.019 1.84
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
50.015 1519.1 2
51.023 1929.6 3
53.0023 2303.2 4
53.0386 5037.9 9
54.0465 2204.6 4
55.0179 10357.1 19
55.0543 2880.1 5
57.0699 653.9 1
60.0809 533.8 1
62.0151 1015.8 1
63.023 21118.4 40
64.0308 5168.2 9
65.0386 273571.1 527
66.0465 2090.8 4
67.0544 3327.9 6
69.0336 736.6 1
69.07 611 1
72.984 2419.8 4
73.0284 3388 6
74.0151 3679.5 7
75.023 41601.3 80
77.0386 2480.6 4
79.0178 1593.4 3
79.0543 6082.5 11
80.0621 1853.7 3
81.0336 17710.6 34
81.07 3025.2 5
83.0491 1611.7 3
90.034 4489.6 8
90.0465 715.4 1
91.0543 517860.2 999
92.0258 40499 78
92.037 2461.3 4
92.0621 5969.4 11
93.0336 3118.3 6
93.07 3454.6 6
94.0414 17335.4 33
95.0493 8590.2 16
98.9843 4178 8
102.0464 2076.6 4
103.0542 907.5 1
105.0336 917.1 1
105.0448 5969.7 11
107.0103 618.2 1
107.0492 937.3 1
108.0444 757.9 1
109.0285 27583.4 53
109.0649 2552.5 4
110.0364 2338.7 4
111.0441 9666 18
119.0368 4423.6 8
119.0493 11725.8 22
119.0606 2072.6 3
120.0446 3819.4 7
120.057 5681.4 10
121.0285 25251.3 48
121.0396 5225.4 10
121.0648 6133.8 11
131.0492 569.4 1
137.9745 543.2 1
140.0495 7106 13
141.9793 3773.1 7
142.0101 616.1 1
146.0216 661.3 1
149.0086 857 1
149.9919 566.8 1
150.0166 1485.6 2
151.0356 2523.1 4
154.0655 770.9 1
156.0445 3960.1 7
157.0524 5404.9 10
157.9806 2198.4 4
158.0402 4732 9
159.0479 1773.2 3
159.9763 1646.8 3
164.0258 860.4 1
164.0319 566 1
165.0104 908.3 1
166.0656 2462.4 4
168.0446 9831.7 18
168.9904 1631.5 3
169.9743 784.6 1
171.0415 3124.5 6
175.0185 14389 27
176.0511 608.8 1
177.9868 2311.1 4
178.0465 9668.7 18
179.0306 869.7 1
179.9824 8307.1 16
180.9902 872.8 1
181.9981 3107.3 5
182.0339 4237.5 8
183.0682 779.1 1
184.0561 724.8 1
184.0761 677.4 1
185.0451 3690.2 7
186.0353 1618.8 3
187.043 3812.5 7
188.0309 3227.2 6
189.0386 13040.2 25
190.0468 6700 12
192.0212 14726.1 28
195.0063 1934.1 3
196.9855 658.8 1
197.993 56744.7 109
198.0526 10691.3 20
199.0367 20945.3 40
201.0401 2174 4
203.0135 12296.2 23
204.021 880.6 1
205.9985 2946.1 5
206.0414 23705.2 45
208.0371 13879.8 26
209.045 98021 189
210.0529 2414.2 4
212.0082 2180.4 4
212.0708 812.4 1
213.9995 2027.2 3
215.0545 800 1
216.0259 61120 117
217.0335 6541.8 12
218.0419 7866.1 15
219.006 9965.9 19
220.0147 3290.5 6
220.0326 962.7 1
221.0243 890.1 1
222.0118 6916.5 13
224.0076 9448 18
224.0687 1914.8 3
225.0399 815 1
226.0477 44998 86
232.0138 15437.1 29
233.9929 821 1
234.0368 856.4 1
234.0526 1734.8 3
235.0031 6716.1 12
235.0605 8056.5 15
236.0082 1873.1 3
236.0321 2884.8 5
237.0399 25578.1 49
238.0476 1927.3 3
243.0059 5141.5 9
244.0139 7903.6 15
245.0218 5917.8 11
246.0316 5627.8 10
247.0396 973.4 1
248.028 522.3 1
252.0632 3487.5 6
254.0426 11566.3 22
260.009 8037.2 15
260.0454 814.6 1
261.0166 12053.8 23
269.9927 838.2 1
270.0297 2317 4
272.0087 181996.1 351
280.0581 703.3 1
288.0036 252252 486
289.0115 563.5 1
290.0195 797.7 1
//
