ACCESSION: MSBNK-LCSB-LU043006
RECORD_TITLE: Quizalofop-ethyl; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 430
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10142
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10140
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Quizalofop-ethyl
CH$NAME: ethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17ClN2O4
CH$EXACT_MASS: 372.0877
CH$SMILES: CCOC(=O)C(C)OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1
CH$IUPAC: InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3
CH$LINK: CAS
76578-12-6
CH$LINK: CHEBI
81807
CH$LINK: KEGG
C18530
CH$LINK: PUBCHEM
CID:53518
CH$LINK: INCHIKEY
OSUHJPCHFDQAIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
48336
AC$INSTRUMENT: Q Exactive 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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.435 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 373.095
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8195340.125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0296-4920000000-81e09e9d71e6ffb84a17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.26
53.0386 C4H5+ 1 53.0386 0.75
55.0179 C3H3O+ 2 55.0178 0.82
63.0229 C5H3+ 1 63.0229 0.02
64.0307 C5H4+ 1 64.0308 -0.71
65.0386 C5H5+ 1 65.0386 -0.07
66.0464 C5H6+ 1 66.0464 0.33
67.0542 C5H7+ 1 67.0542 -0.42
69.0334 C4H5O+ 2 69.0335 -0.72
72.984 C3H2Cl+ 1 72.984 0.14
73.0284 C3H5O2+ 2 73.0284 0.42
74.0362 C3H6O2+ 2 74.0362 -0.61
75.0229 C6H3+ 1 75.0229 -0.15
76.0181 C5H2N+ 1 76.0182 -0.63
76.0308 C6H4+ 1 76.0308 0.34
77.0385 C6H5+ 1 77.0386 -0.88
78.0338 C5H4N+ 1 78.0338 0.21
78.0464 C6H6+ 1 78.0464 0.17
79.0178 C5H3O+ 2 79.0178 -0.26
79.0542 C6H7+ 1 79.0542 -0.18
81.0335 C5H5O+ 2 81.0335 0.61
81.07 C6H9+ 1 81.0699 1.16
82.0413 C5H6O+ 2 82.0413 -0.63
84.984 C4H2Cl+ 1 84.984 0.47
86.9998 C4H4Cl+ 1 86.9996 2.36
89.0386 C7H5+ 1 89.0386 0.38
90.0339 C6H4N+ 1 90.0338 0.68
90.0465 C7H6+ 1 90.0464 1.16
91.0543 C7H7+ 1 91.0542 0.58
92.0257 C6H4O+ 2 92.0257 0.44
92.062 C7H8+ 1 92.0621 -0.73
93.0336 C6H5O+ 2 93.0335 1.61
93.0699 C7H9+ 1 93.0699 0.45
94.0413 C6H6O+ 2 94.0413 0.31
95.0492 C6H7O+ 2 95.0491 0.5
96.0445 C5H6NO+ 2 96.0444 0.63
97.9918 C5H3Cl+ 1 97.9918 0.69
98.0362 C5H6O2+ 2 98.0362 -0.19
98.9996 C5H4Cl+ 1 98.9996 0.26
100.0076 C5H5Cl+ 1 100.0074 1.43
100.0182 C7H2N+ 1 100.0182 0.1
102.0338 C7H4N+ 1 102.0338 0.02
103.0543 C8H7+ 1 103.0542 0.25
105.0336 C7H5O+ 2 105.0335 1.43
105.0448 C6H5N2+ 1 105.0447 0.31
107.0493 C7H7O+ 2 107.0491 1.12
108.0444 C6H6NO+ 2 108.0444 -0.31
109.0285 C6H5O2+ 2 109.0284 1.05
109.065 C7H9O+ 2 109.0648 2.02
110.0364 C6H6O2+ 2 110.0362 1.21
111.0441 C6H7O2+ 2 111.0441 0.69
111.9948 C5H3ClN+ 2 111.9949 -0.25
113.0027 C5H4ClN+ 2 113.0027 -0.01
116.0495 C8H6N+ 1 116.0495 -0.1
118.0287 C7H4NO+ 2 118.0287 0.04
119.0367 C7H5NO+ 2 119.0366 0.72
119.0492 C8H7O+ 2 119.0491 0.76
120.057 C8H8O+ 2 120.057 0.15
121.0285 C7H5O2+ 2 121.0284 0.7
121.0394 C6H5N2O+ 1 121.0396 -1.91
121.0648 C8H9O+ 2 121.0648 0
123.9949 C6H3ClN+ 2 123.9949 0.45
125.0027 C6H4ClN+ 2 125.0027 0.24
125.9867 C6H3ClO+ 1 125.9867 -0.06
126.0106 C6H5ClN+ 2 126.0105 1.11
128.0023 C6H5ClO+ 2 128.0023 -0.3
128.9977 C5H4ClNO+ 2 128.9976 0.46
130.0056 C5H5ClNO+ 2 130.0054 1.06
131.0133 C5H6ClNO+ 2 131.0132 0.73
131.0492 C9H7O+ 2 131.0491 0.07
135.0443 C5H10ClNO+ 2 135.0445 -1.58
135.9949 C7H3ClN+ 2 135.9949 0.62
137.0028 C7H4ClN+ 2 137.0027 0.86
138.0108 C7H5ClN+ 2 138.0105 2.31
139.0058 C6H4ClN2+ 2 139.0058 0.03
140.0495 C10H6N+ 1 140.0495 0.31
141.0577 C10H7N+ 1 141.0573 2.92
142.0526 C9H6N2+ 2 142.0525 0.68
144.9927 C5H4ClNO2+ 2 144.9925 1.18
147.0548 C8H7N2O+ 3 147.0553 -3.34
149.0153 C9H6Cl+ 2 149.0153 0.36
150.0106 C8H5ClN+ 2 150.0105 0.6
151.0058 C7H4ClN2+ 2 151.0058 0.02
151.0185 C8H6ClN+ 2 151.0183 1.01
152.0137 C7H5ClN2+ 2 152.0136 0.54
153.0216 C7H6ClN2+ 2 153.0214 1.26
154.0055 C7H5ClNO+ 2 154.0054 0.41
154.0652 C11H8N+ 2 154.0651 0.51
155.0353 C4H10ClNO3+ 4 155.0344 5.67
155.0603 C10H7N2+ 3 155.0604 -0.34
161.0345 C8H5N2O2+ 3 161.0346 -0.49
163.0058 C8H4ClN2+ 2 163.0058 0.41
164.001 C10N2O+ 2 164.0005 3.23
164.0137 C8H5ClN2+ 2 164.0136 0.8
164.0495 C12H6N+ 2 164.0495 0.18
165.0447 C11H5N2+ 3 165.0447 0.13
165.0574 C12H7N+ 2 165.0573 0.39
166.0526 C11H6N2+ 3 166.0525 0.6
166.065 C12H8N+ 2 166.0651 -0.88
167.0605 C11H7N2+ 3 167.0604 0.62
167.0732 C12H9N+ 2 167.073 1.51
168.0087 C7H5ClN2O+ 2 168.0085 1.27
168.0568 C9H11ClN+ 3 168.0575 -3.79
168.0598 C9H11ClN+ 1 168.0575 13.91
168.0682 C11H8N2+ 3 168.0682 0.18
168.9925 C7H4ClNO2+ 2 168.9925 0.14
169.0524 C11H7NO+ 3 169.0522 1.04
173.0155 C11H6Cl+ 2 173.0153 1.14
174.0106 C10H5ClN+ 2 174.0105 0.46
177.0215 C9H6ClN2+ 2 177.0214 0.61
178.0291 C9H7ClN2+ 3 178.0292 -0.49
179.0007 C8H4ClN2O+ 2 179.0007 0.43
179.0455 C8H7N2O3+ 2 179.0451 2.2
179.0604 C12H7N2+ 3 179.0604 0.17
180.0683 C12H8N2+ 3 180.0682 0.53
180.081 C13H10N+ 2 180.0808 1.11
181.0164 C8H6ClN2O+ 2 181.0163 0.46
181.0761 C12H9N2+ 3 181.076 0.21
182.0601 C12H8NO+ 3 182.06 0.51
182.0841 C12H10N2+ 3 182.0838 1.56
183.068 C12H9NO+ 3 183.0679 0.61
188.0258 C14H4O+ 3 188.0257 0.83
189.0217 C10H6ClN2+ 2 189.0214 1.75
190.0293 C10H7ClN2+ 3 190.0292 0.32
190.0528 C13H6N2+ 3 190.0525 1.09
190.0653 C14H8N+ 2 190.0651 0.92
191.0605 C13H7N2+ 4 191.0604 0.55
192.0683 C13H8N2+ 4 192.0682 0.33
193.0762 C13H9N2+ 4 193.076 0.75
194.084 C13H10N2+ 4 194.0838 0.69
195.0321 C9H8ClN2O+ 3 195.032 0.79
196.0035 C8H5ClN2O2+ 3 196.0034 0.47
197.0474 C9H10ClN2O+ 3 197.0476 -1.18
199.027 C8H8ClN2O2+ 3 199.0269 0.46
200.0261 C12H7ClN+ 3 200.0262 -0.47
201.0214 C11H6ClN2+ 3 201.0214 0.18
202.0293 C11H7ClN2+ 3 202.0292 0.21
203.037 C11H8ClN2+ 3 203.0371 -0.22
205.0169 C10H6ClN2O+ 2 205.0163 2.93
205.0762 C14H9N2+ 4 205.076 0.7
206.0845 C14H10N2+ 3 206.0838 3.24
207.0918 C14H11N2+ 4 207.0917 0.59
208.0631 C13H8N2O+ 4 208.0631 -0.22
208.0996 C14H12N2+ 4 208.0995 0.69
209.0711 C13H9N2O+ 4 209.0709 0.53
210.0789 C13H10N2O+ 4 210.0788 0.7
215.0371 C12H8ClN2+ 3 215.0371 0.44
216.0449 C12H9ClN2+ 4 216.0449 0.04
217.0531 C12H10ClN2+ 3 217.0527 1.61
217.0763 C15H9N2+ 4 217.076 1.15
218.084 C15H10N2+ 4 218.0838 0.75
219.0326 C11H8ClN2O+ 2 219.032 2.79
219.0665 C9H14ClNO3+ 4 219.0657 3.64
220.0635 C14H8N2O+ 4 220.0631 1.94
221.071 C14H9N2O+ 4 221.0709 0.3
223.0866 C14H11N2O+ 4 223.0866 0.14
226.0293 C13H7ClN2+ 4 226.0292 0.33
227.0371 C13H8ClN2+ 4 227.0371 0.28
228.0449 C13H9ClN2+ 4 228.0449 -0.1
229.0524 C16H7NO+ 4 229.0522 0.79
235.0868 C15H11N2O+ 4 235.0866 0.73
236.0583 C14H8N2O2+ 3 236.058 0.98
239.0369 C14H8ClN2+ 4 239.0371 -0.55
242.0239 C13H7ClN2O+ 3 242.0241 -0.95
243.0318 C13H8ClN2O+ 3 243.032 -0.79
243.0685 C14H12ClN2+ 4 243.0684 0.43
244.0398 C13H9ClN2O+ 3 244.0398 -0.14
245.0478 C13H10ClN2O+ 3 245.0476 0.69
255.0319 C14H8ClN2O+ 3 255.032 -0.21
271.0272 C14H8ClN2O2+ 3 271.0269 1.14
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
53.0022 18977.9 21
53.0386 48066.1 54
55.0179 62342 71
63.0229 46230.6 52
64.0307 13715.8 15
65.0386 721974.4 825
66.0464 16518.4 18
67.0542 7125.3 8
69.0334 5271.8 6
72.984 10300.2 11
73.0284 21865.2 25
74.0362 7159.7 8
75.0229 53622.9 61
76.0181 16512.5 18
76.0308 8543 9
77.0385 15448.8 17
78.0338 124368.7 142
78.0464 16633.8 19
79.0178 20674.7 23
79.0542 37414.3 42
81.0335 65707.1 75
81.07 27293.7 31
82.0413 20284.5 23
84.984 5154.8 5
86.9998 3563.6 4
89.0386 10592.2 12
90.0339 60355.1 69
90.0465 9788.4 11
91.0543 699077.9 799
92.0257 20063.2 22
92.062 13995.5 16
93.0336 3306.1 3
93.0699 35946.1 41
94.0413 44872.7 51
95.0492 127787.4 146
96.0445 13801.4 15
97.9918 6382 7
98.0362 5021.3 5
98.9996 49754.6 56
100.0076 15311.7 17
100.0182 166612.8 190
102.0338 50782.4 58
103.0543 56110.9 64
105.0336 14739.8 16
105.0448 61431 70
107.0493 9411.2 10
108.0444 13215.8 15
109.0285 7116 8
109.065 11607.3 13
110.0364 18742.7 21
111.0441 17335.5 19
111.9948 11858.4 13
113.0027 75580.5 86
116.0495 4270.9 4
118.0287 72045.4 82
119.0367 14393.9 16
119.0492 23420.1 26
120.057 9230.6 10
121.0285 33442.3 38
121.0394 2990 3
121.0648 24378.9 27
123.9949 60963.3 69
125.0027 34603.5 39
125.9867 13792.8 15
126.0106 43351.9 49
128.0023 17442.1 19
128.9977 8498.2 9
130.0056 8492.3 9
131.0133 11847.5 13
131.0492 4627 5
135.0443 2874.5 3
135.9949 99853.6 114
137.0028 84129.8 96
138.0108 9810.6 11
139.0058 10271.8 11
140.0495 20276.6 23
141.0577 16286.8 18
142.0526 11791.6 13
144.9927 13760.9 15
147.0548 2455 2
149.0153 10636.1 12
150.0106 10736.8 12
151.0058 6908.4 7
151.0185 4890 5
152.0137 62268.4 71
153.0216 5939 6
154.0055 70316.7 80
154.0652 117270.3 134
155.0353 7893.6 9
155.0603 30472.6 34
161.0345 5478.3 6
163.0058 369853 423
164.001 520409.2 595
164.0137 35939 41
164.0495 191711.1 219
165.0447 9055.4 10
165.0574 166707.1 190
166.0526 19597.9 22
166.065 32195.1 36
167.0605 5245.8 6
167.0732 8590.2 9
168.0087 6802.8 7
168.0568 3015.4 3
168.0598 3218.8 3
168.0682 37547.9 42
168.9925 14879.7 17
169.0524 29218 33
173.0155 21744.2 24
174.0106 33023.7 37
177.0215 46205.3 52
178.0291 5765.7 6
179.0007 43277.4 49
179.0455 7981.3 9
179.0604 50969.4 58
180.0683 53898.2 61
180.081 18183.3 20
181.0164 171522.1 196
181.0761 221179 253
182.0601 47169.9 53
182.0841 18248.4 20
183.068 68555.9 78
188.0258 17846.9 20
189.0217 21035.7 24
190.0293 29008.7 33
190.0528 8894.9 10
190.0653 11352.9 12
191.0605 135624.5 155
192.0683 873249.5 999
193.0762 83641.8 95
194.084 8081.5 9
195.0321 95061 108
196.0035 31375.3 35
197.0474 7666 8
199.027 10748.8 12
200.0261 35836.3 40
201.0214 12051.8 13
202.0293 48349.8 55
203.037 27250.8 31
205.0169 3481.1 3
205.0762 10679.2 12
206.0845 15427.9 17
207.0918 93677 107
208.0631 40586.4 46
208.0996 9194.2 10
209.0711 42419.4 48
210.0789 11048.9 12
215.0371 332735.1 380
216.0449 55887.6 63
217.0531 4751.6 5
217.0763 16284.8 18
218.084 23865.8 27
219.0326 5141.9 5
219.0665 3499.5 4
220.0635 7752 8
221.071 26551.3 30
223.0866 6932.9 7
226.0293 78904.1 90
227.0371 82021.8 93
228.0449 34093.6 39
229.0524 3799.5 4
235.0868 8051.2 9
236.0583 4723.3 5
239.0369 5979 6
242.0239 4573.8 5
243.0318 20215.3 23
243.0685 4181.1 4
244.0398 19348.9 22
245.0478 7375.1 8
255.0319 78376.5 89
271.0272 10282.1 11
//
