ACCESSION: MSBNK-Eawag-EQ356209
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-03di-9200000000-8825a150db479a5fc725
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.77
51.0042 CHF2+ 1 51.0041 2.1
51.023 C4H3+ 1 51.0229 1.64
52.0183 C3H2N+ 1 52.0182 1.43
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 1.11
54.0465 C4H6+ 1 54.0464 1.27
55.0179 C3H3O+ 1 55.0178 1.07
57.0136 C3H2F+ 1 57.0135 1.32
61.0073 C5H+ 1 61.0073 1.04
62.0152 C5H2+ 1 62.0151 1.27
63.023 C5H3+ 1 63.0229 1.17
64.0183 C4H2N+ 1 64.0182 1.48
64.0308 C5H4+ 1 64.0308 0.6
65.0387 C5H5+ 1 65.0386 1.13
66.0465 C5H6+ 1 66.0464 0.88
66.9746 CHClF+ 1 66.9745 1.16
68.0057 C4HF+ 1 68.0057 0.89
68.9947 CF3+ 1 68.9947 0.85
72.984 C3H2Cl+ 1 72.984 1.04
74.0152 C6H2+ 1 74.0151 0.66
75.0041 C3HF2+ 1 75.0041 0.76
75.0104 C5HN+ 1 75.0104 0.53
75.023 C6H3+ 1 75.0229 0.58
76.0182 C5H2N+ 1 76.0182 0.32
76.0308 C6H4+ 1 76.0308 0.64
77.0022 C5HO+ 1 77.0022 0.51
77.0386 C6H5+ 1 77.0386 0.82
78.034 C5H4N+ 1 78.0338 2.24
78.0465 C6H6+ 1 78.0464 0.88
79.0179 C5H3O+ 1 79.0178 0.87
79.0543 C6H7+ 1 79.0542 0.55
81.0135 C5H2F+ 1 81.0135 0.44
81.0336 C5H5O+ 2 81.0335 1.47
82.0088 C4HFN+ 1 82.0088 0.69
83.0292 C5H4F+ 1 83.0292 0.91
84.9652 CClF2+ 1 84.9651 1.05
84.984 C4H2Cl+ 1 84.984 0.3
86.0152 C7H2+ 1 86.0151 1.38
87.023 C7H3+ 1 87.0229 1.19
88.0121 C4H2F2+ 1 88.0119 2.18
88.0183 C6H2N+ 1 88.0182 1.19
88.0308 C7H4+ 1 88.0308 0.66
89.0387 C7H5+ 1 89.0386 1.16
90.034 C6H4N+ 1 90.0338 1.94
90.9746 C3HClF+ 1 90.9745 0.85
91.0543 C7H7+ 1 91.0542 1.24
92.0257 C6H4O+ 2 92.0257 0.58
92.9948 C3F3+ 1 92.9947 1.6
93.0136 C6H2F+ 1 93.0135 1.56
94.0088 C5HFN+ 1 94.0088 0.81
94.0215 C6H3F+ 1 94.0213 1.81
94.0413 C6H6O+ 1 94.0413 0.15
95.0493 C6H7O+ 2 95.0491 1.56
96.0244 C5H3FN+ 1 96.0244 0.17
96.0444 C5H6NO+ 1 96.0444 0.1
96.9841 C5H2Cl+ 1 96.984 1.5
98.0152 C8H2+ 1 98.0151 0.7
98.9841 CH4ClO3+ 1 98.9843 -2.41
99.0042 C5HF2+ 1 99.0041 0.88
99.023 C8H3+ 1 99.0229 0.44
99.9994 C4F2N+ 1 99.9993 0.68
100.0182 C7H2N+ 1 100.0182 0.05
101.0025 C4H4ClN+ 2 101.0027 -1.67
101.0198 C5H3F2+ 1 101.0197 0.47
101.0386 C8H5+ 1 101.0386 0.43
102.0465 C8H6+ 1 102.0464 1.06
103.0417 C7H5N+ 1 103.0417 0.77
104.0131 C6H2NO+ 1 104.0131 0.58
105.0137 C7H2F+ 1 105.0135 1.57
105.0449 C6H5N2+ 1 105.0447 1.29
106.0216 C7H3F+ 1 106.0213 2.83
107.0294 C7H4F+ 1 107.0292 2.01
108.0369 C7H5F+ 1 108.037 -0.92
108.9653 C3ClF2+ 1 108.9651 1.46
109.9793 C5HClN+ 1 109.9792 1.06
111.004 C6HF2+ 1 111.0041 -0.75
111.023 C9H3+ 1 111.0229 0.57
112.0121 C6H2F2+ 1 112.0119 1.89
112.0184 C8H2N+ 1 112.0182 1.74
113.0387 C9H5+ 1 113.0386 0.65
114.034 C8H4N+ 1 114.0338 1.97
117.0136 C8H2F+ 1 117.0135 0.64
119.0105 C5H2F3+ 1 119.0103 1.33
119.0493 C8H7O+ 2 119.0491 1.33
120.0372 C8H5F+ 1 120.037 1.67
120.0444 C7H6NO+ 1 120.0444 -0.17
122.0153 C10H2+ 1 122.0151 1.55
122.9995 C7H4Cl+ 1 122.9996 -0.6
123.004 C7HF2+ 1 123.0041 -0.51
123.0104 C9HN+ 1 123.0104 0.57
123.0229 C10H3+ 1 123.0229 0.11
123.9994 C6F2N+ 1 123.9993 0.79
124.0184 C9H2N+ 1 124.0182 1.65
125.0199 C7H3F2+ 1 125.0197 1.66
126.015 C6H2F2N+ 1 126.015 0.3
127.0419 C9H5N+ 1 127.0417 2.2
127.9898 C5H3ClNO+ 3 127.9898 0.33
128.0496 C9H6N+ 1 128.0495 1.21
129.0448 C8H5N2+ 1 129.0447 0.51
130.04 C7H4N3+ 1 130.04 0.28
131.0293 C9H4F+ 1 131.0292 1.41
132.0368 C9H5F+ 1 132.037 -0.98
132.9652 C5ClF2+ 1 132.9651 0.52
133.0449 C9H6F+ 1 133.0448 0.94
135.0043 C8HF2+ 1 135.0041 1.9
135.0318 C7H5NO2+ 1 135.0315 2.3
136.0123 C8H2F2+ 1 136.0119 2.74
138.0112 C7H3FO2+ 3 138.0112 0.22
138.034 C10H4N+ 1 138.0338 1.48
139.0417 C10H5N+ 1 139.0417 0.5
140.0497 C10H6N+ 1 140.0495 1.53
144.0257 C6H4F2NO+ 1 144.0255 0.72
144.0445 C9H6NO+ 1 144.0444 0.62
147.0106 C11HN+ 1 147.0104 1.77
148.018 C11H2N+ 1 148.0182 -1.19
149.0198 C9H3F2+ 1 149.0197 0.79
149.0401 C6H9ClFN+ 2 149.0402 -0.85
151.0356 C9H5F2+ 1 151.0354 1.7
156.0183 C4H9ClO4+ 2 156.0184 -0.37
156.0241 C10H3FN+ 1 156.0244 -2.14
158.0404 C10H5FN+ 1 158.0401 1.94
159.9762 C6HClF2N+ 1 159.976 0.94
162.0277 C10H4F2+ 1 162.0276 0.75
164.0314 C6H5F3NO+ 2 164.0318 -2.04
168.0242 C11H3FN+ 1 168.0244 -1.39
169.0261 C5H10ClO4+ 2 169.0262 -0.73
176.0306 C10H4F2N+ 1 176.0306 -0.3
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
50.0152 17574 115
51.0042 3639.6 23
51.023 24412.5 160
52.0183 3736.1 24
52.0308 2887.6 18
53.0023 19109.9 125
53.0387 8983.7 59
53.9975 2450.4 16
54.0465 859.2 5
55.0179 3832.7 25
57.0136 12488.1 82
61.0073 10048 66
62.0152 33609.7 221
63.023 151859.4 999
64.0183 3762.3 24
64.0308 7472.2 49
65.0387 51709.4 340
66.0465 4266 28
66.9746 4568.7 30
68.0057 736.4 4
68.9947 31449.4 206
72.984 10877.8 71
74.0152 70119.5 461
75.0041 25634 168
75.0104 17803.6 117
75.023 38865 255
76.0182 15762.5 103
76.0308 3478.6 22
77.0022 1661.8 10
77.0386 4765.2 31
78.034 788.6 5
78.0465 1996 13
79.0179 8063.2 53
79.0543 462.8 3
81.0135 7720.8 50
81.0336 10433.5 68
82.0088 626.6 4
83.0292 1530.8 10
84.9652 11758.5 77
84.984 3165 20
86.0152 8222.9 54
87.023 12619.6 83
88.0121 840.6 5
88.0183 4579.6 30
88.0308 1526.8 10
89.0387 4367.5 28
90.034 846.6 5
90.9746 6027.9 39
91.0543 7855.8 51
92.0257 1644.2 10
92.9948 3324.8 21
93.0136 441.6 2
94.0088 749.9 4
94.0215 505.6 3
94.0413 534.8 3
95.0493 7757.7 51
96.0244 728.9 4
96.0444 1586 10
96.9841 1484.8 9
98.0152 3954.7 26
98.9841 2580.8 16
99.0042 8717.1 57
99.023 2820.5 18
99.9994 3960.5 26
100.0182 2081.5 13
101.0025 479.4 3
101.0198 3737.6 24
101.0386 2087.2 13
102.0465 8758.3 57
103.0417 437.2 2
104.0131 628.9 4
105.0137 4714.2 31
105.0449 4215.1 27
106.0216 1248.1 8
107.0294 3071.6 20
108.0369 603.7 3
108.9653 15459 101
109.9793 16923.7 111
111.004 460.1 3
111.023 6597.2 43
112.0121 786.9 5
112.0184 2846.1 18
113.0387 9844.5 64
114.034 3190.9 20
117.0136 473.6 3
119.0105 4081.9 26
119.0493 685.6 4
120.0372 1636.1 10
120.0444 396.3 2
122.0153 3692.4 24
122.9995 608 4
123.004 1400.6 9
123.0104 2316.7 15
123.0229 1885.9 12
123.9994 1622.6 10
124.0184 857.7 5
125.0199 3625.1 23
126.015 1825.1 12
127.0419 426 2
127.9898 1479.4 9
128.0496 3465.7 22
129.0448 4787.2 31
130.04 468.9 3
131.0293 11482.3 75
132.0368 519 3
132.9652 2218.8 14
133.0449 428 2
135.0043 468 3
135.0318 523.4 3
136.0123 494.2 3
138.0112 1533.1 10
138.034 1637.3 10
139.0417 787.7 5
140.0497 2560.6 16
144.0257 673.3 4
144.0445 530.4 3
147.0106 3285.5 21
148.018 1284.9 8
149.0198 2206.5 14
149.0401 685.7 4
151.0356 7374.5 48
156.0183 710.9 4
156.0241 438.2 2
158.0404 3049 20
159.9762 536.2 3
162.0277 1658 10
164.0314 559.1 3
168.0242 340.5 2
169.0261 2492.5 16
176.0306 1523.5 10
//
