ACCESSION: MSBNK-LCSB-LU043005
RECORD_TITLE: Quizalofop-ethyl; LC-ESI-QFT; MS2; CE: 75; 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 10169
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10168
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 8742602.625
MS$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$SPLASH: splash10-00kf-4940000000-7b04727166b9c7a26311
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 -0.53
53.0386 C4H5+ 1 53.0386 0.1
55.0178 C3H3O+ 2 55.0178 -0.01
63.0228 C5H3+ 1 63.0229 -1.25
64.0307 C5H4+ 1 64.0308 -0.59
65.0385 C5H5+ 1 65.0386 -0.54
66.0464 C5H6+ 1 66.0464 -0.71
67.0542 C5H7+ 1 67.0542 0.04
69.0334 C4H5O+ 2 69.0335 -0.61
72.0808 C4H10N+ 1 72.0808 0.41
72.9839 C3H2Cl+ 1 72.984 -1.01
73.0284 C3H5O2+ 2 73.0284 -0.52
74.0361 C3H6O2+ 2 74.0362 -1.12
75.0229 C6H3+ 1 75.0229 -0.66
76.0181 C5H2N+ 1 76.0182 -0.43
76.0307 C6H4+ 1 76.0308 -0.66
77.0386 C6H5+ 1 77.0386 0.01
78.0338 C5H4N+ 1 78.0338 -0.38
78.0464 C6H6+ 1 78.0464 -0.51
79.0177 C5H3O+ 2 79.0178 -1.71
79.0542 C6H7+ 1 79.0542 -0.57
81.0335 C5H5O+ 2 81.0335 -0.33
81.0699 C6H9+ 1 81.0699 -0.16
82.0413 C5H6O+ 2 82.0413 0.3
84.9838 C4H2Cl+ 1 84.984 -1.78
86.9999 C4H4Cl+ 1 86.9996 2.97
89.0386 C7H5+ 1 89.0386 -0.13
90.0339 C6H4N+ 1 90.0338 0.43
90.0466 C7H6+ 1 90.0464 2.35
91.0542 C7H7+ 1 91.0542 0
92.0256 C6H4O+ 2 92.0257 -0.39
92.0621 C7H8+ 1 92.0621 0.02
93.0335 C6H5O+ 2 93.0335 0.38
93.0699 C7H9+ 1 93.0699 0.12
94.0413 C6H6O+ 2 94.0413 -0.17
95.0491 C6H7O+ 2 95.0491 -0.06
96.0444 C5H6NO+ 2 96.0444 0.48
97.9918 C5H3Cl+ 1 97.9918 0.69
98.0365 C5H6O2+ 2 98.0362 2.3
98.9996 C5H4Cl+ 1 98.9996 -0.2
100.0074 C5H5Cl+ 1 100.0074 -0.09
100.0181 C7H2N+ 1 100.0182 -0.67
102.034 C7H4N+ 1 102.0338 1.81
103.0542 C8H7+ 1 103.0542 -0.34
105.0335 C7H5O+ 2 105.0335 0.41
105.0447 C6H5N2+ 1 105.0447 -0.05
107.0491 C7H7O+ 2 107.0491 -0.37
108.0443 C6H6NO+ 2 108.0444 -0.38
109.0284 C6H5O2+ 2 109.0284 -0.28
109.0647 C7H9O+ 2 109.0648 -0.5
110.0362 C6H6O2+ 2 110.0362 0.03
111.044 C6H7O2+ 2 111.0441 -0.41
111.9948 C5H3ClN+ 2 111.9949 -0.73
113.0026 C5H4ClN+ 2 113.0027 -0.62
116.0494 C8H6N+ 1 116.0495 -0.49
118.0286 C7H4NO+ 2 118.0287 -0.92
119.0367 C7H5NO+ 2 119.0366 0.72
119.0491 C8H7O+ 2 119.0491 -0.2
120.0569 C8H8O+ 2 120.057 -0.16
121.0284 C7H5O2+ 2 121.0284 -0.25
121.0397 C6H5N2O+ 2 121.0396 0.86
121.0648 C8H9O+ 2 121.0648 -0.13
123.9949 C6H3ClN+ 2 123.9949 0.58
125.0027 C6H4ClN+ 2 125.0027 -0.01
125.0596 C7H9O2+ 2 125.0597 -1.09
125.9867 C6H3ClO+ 1 125.9867 -0.12
126.0105 C6H5ClN+ 2 126.0105 -0.16
128.0023 C6H5ClO+ 2 128.0023 -0.18
128.9977 C5H4ClNO+ 2 128.9976 1.17
130.0053 C5H5ClNO+ 2 130.0054 -0.7
131.0135 C5H6ClNO+ 2 131.0132 2.24
131.049 C9H7O+ 2 131.0491 -0.98
135.0442 C8H7O2+ 2 135.0441 1.24
135.9948 C7H3ClN+ 2 135.9949 -0.39
137.0027 C7H4ClN+ 2 137.0027 -0.14
137.0598 C8H9O2+ 2 137.0597 0.82
138.0106 C7H5ClN+ 2 138.0105 0.88
139.0063 C6H4ClN2+ 2 139.0058 4.09
140.0135 C6H5ClN2+ 2 140.0136 -0.71
140.0494 C10H6N+ 1 140.0495 -0.35
141.057 C10H7N+ 2 141.0573 -1.84
142.0527 C9H6N2+ 2 142.0525 1
144.9927 C5H4ClNO2+ 2 144.9925 1.29
147.0442 C9H7O2+ 2 147.0441 0.93
149.0152 C9H6Cl+ 2 149.0153 -0.67
150.0104 C8H5ClN+ 2 150.0105 -0.73
151.0058 C7H4ClN2+ 2 151.0058 0.22
151.0182 C8H6ClN+ 2 151.0183 -0.8
152.0136 C7H5ClN2+ 2 152.0136 0.14
153.0213 C7H6ClN2+ 2 153.0214 -0.44
154.0055 C7H5ClNO+ 2 154.0054 0.22
154.0653 C11H8N+ 1 154.0651 0.91
155.0354 C4H10ClNO3+ 4 155.0344 6.66
155.0603 C10H7N2+ 3 155.0604 -0.34
161.0343 C8H5N2O2+ 3 161.0346 -1.53
163.0057 C8H4ClN2+ 2 163.0058 -0.34
164.001 C10N2O+ 2 164.0005 2.95
164.0129 C11H2NO+ 3 164.0131 -0.97
164.0494 C12H6N+ 2 164.0495 -0.75
165.0214 C8H6ClN2+ 2 165.0214 0.07
165.045 C11H5N2+ 3 165.0447 1.42
165.0573 C12H7N+ 2 165.0573 -0.08
166.0529 C11H6N2+ 2 166.0525 1.89
166.0651 C12H8N+ 2 166.0651 -0.24
167.0606 C11H7N2+ 3 167.0604 1.26
167.073 C12H9N+ 2 167.073 0.05
168.0085 C7H5ClN2O+ 2 168.0085 -0.09
168.0683 C11H8N2+ 3 168.0682 0.36
168.9927 C7H4ClNO2+ 2 168.9925 1.4
169.052 C11H7NO+ 4 169.0522 -1.49
173.0152 C11H6Cl+ 2 173.0153 -0.28
174.0105 C10H5ClN+ 2 174.0105 -0.07
177.0215 C9H6ClN2+ 2 177.0214 0.43
178.0296 C9H7ClN2+ 2 178.0292 1.82
179.0007 C8H4ClN2O+ 3 179.0007 0
179.0451 C8H7N2O3+ 2 179.0451 -0.18
179.0603 C12H7N2+ 4 179.0604 -0.43
180.0087 C8H5ClN2O+ 2 180.0085 1.38
180.0678 C12H8N2+ 4 180.0682 -2.01
180.0808 C13H10N+ 2 180.0808 0.17
181.0163 C8H6ClN2O+ 3 181.0163 -0.05
181.076 C12H9N2+ 4 181.076 -0.21
182.0601 C12H8NO+ 3 182.06 0.34
182.084 C12H10N2+ 3 182.0838 0.98
183.0679 C12H9NO+ 4 183.0679 -0.06
188.0259 C14H4O+ 3 188.0257 1.07
189.0215 C10H6ClN2+ 3 189.0214 0.3
190.0293 C10H7ClN2+ 3 190.0292 0.24
190.0521 C13H6N2+ 4 190.0525 -2.36
190.0648 C14H8N+ 3 190.0651 -1.57
191.0374 C10H8ClN2+ 2 191.0371 1.7
191.0603 C13H7N2+ 4 191.0604 -0.25
192.0682 C13H8N2+ 4 192.0682 -0.07
193.076 C13H9N2+ 4 193.076 0.12
194.0839 C13H10N2+ 4 194.0838 0.38
195.0319 C9H8ClN2O+ 3 195.032 -0.15
196.0034 C8H5ClN2O2+ 3 196.0034 0.08
197.0475 C9H10ClN2O+ 3 197.0476 -0.56
200.0261 C12H7ClN+ 3 200.0262 -0.31
201.0223 C11H6ClN2+ 2 201.0214 4.43
201.0335 C15H5O+ 3 201.0335 -0.06
202.0294 C11H7ClN2+ 3 202.0292 0.74
203.0371 C11H8ClN2+ 3 203.0371 0.08
205.0162 C10H6ClN2O+ 3 205.0163 -0.49
205.0762 C14H9N2+ 4 205.076 0.7
206.084 C14H10N2+ 4 206.0838 0.64
207.0917 C14H11N2+ 4 207.0917 0.15
208.0633 C13H8N2O+ 4 208.0631 0.8
208.0995 C14H12N2+ 4 208.0995 -0.12
209.0709 C13H9N2O+ 4 209.0709 -0.2
210.079 C13H10N2O+ 4 210.0788 0.99
215.037 C12H8ClN2+ 4 215.0371 -0.34
216.0207 C15H4O2+ 3 216.0206 0.76
216.0449 C12H9ClN2+ 4 216.0449 -0.11
217.0526 C12H10ClN2+ 4 217.0527 -0.36
217.0762 C15H9N2+ 4 217.076 1.01
218.0837 C15H10N2+ 4 218.0838 -0.58
219.032 C11H8ClN2O+ 3 219.032 0.01
219.0667 C9H14ClNO3+ 4 219.0657 4.47
219.0918 C15H11N2+ 4 219.0917 0.7
220.0631 C14H8N2O+ 4 220.0631 -0.28
221.0709 C14H9N2O+ 4 221.0709 -0.04
223.0866 C14H11N2O+ 4 223.0866 -0.06
226.0292 C13H7ClN2+ 4 226.0292 -0.01
227.037 C13H8ClN2+ 4 227.0371 -0.25
228.0448 C13H9ClN2+ 4 228.0449 -0.16
229.0162 C12H6ClN2O+ 3 229.0163 -0.43
229.0524 C16H7NO+ 4 229.0522 0.59
235.0864 C15H11N2O+ 4 235.0866 -0.77
236.0582 C14H8N2O2+ 3 236.058 0.59
237.0657 C14H9N2O2+ 3 237.0659 -0.61
239.0368 C17H5NO+ 4 239.0366 0.98
240.0448 C14H9ClN2+ 4 240.0449 -0.27
241.0527 C14H10ClN2+ 4 241.0527 -0.12
242.0239 C13H7ClN2O+ 3 242.0241 -0.95
242.0604 C14H11ClN2+ 4 242.0605 -0.6
243.0317 C13H8ClN2O+ 3 243.032 -0.92
243.0683 C14H12ClN2+ 4 243.0684 -0.07
244.0397 C13H9ClN2O+ 3 244.0398 -0.33
245.0476 C13H10ClN2O+ 3 245.0476 -0.12
253.0527 C15H10ClN2+ 4 253.0527 -0.11
255.0319 C14H8ClN2O+ 3 255.032 -0.21
256.0399 C14H9ClN2O+ 3 256.0398 0.35
257.0476 C14H10ClN2O+ 3 257.0476 -0.17
269.048 C15H10ClN2O+ 3 269.0476 1.53
270.0201 C14H7ClN2O2+ 3 270.0191 3.78
271.0268 C14H8ClN2O2+ 2 271.0269 -0.44
271.0633 C15H12ClN2O+ 3 271.0633 0.21
273.0419 C17H7NO3+ 2 273.042 -0.63
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
53.0022 12532.7 12
53.0386 32111.7 31
55.0178 46904.7 45
63.0228 21174.8 20
64.0307 6290.2 6
65.0385 649246.4 632
66.0464 5818 5
67.0542 8726.8 8
69.0334 7272.4 7
72.0808 4174.8 4
72.9839 5212.4 5
73.0284 34664.6 33
74.0361 10743.6 10
75.0229 24776.2 24
76.0181 11018.6 10
76.0307 3061.4 2
77.0386 10092.4 9
78.0338 69405.9 67
78.0464 6496.7 6
79.0177 8625.8 8
79.0542 26521.3 25
81.0335 41056.6 39
81.0699 36175.6 35
82.0413 11599.5 11
84.9838 3955 3
86.9999 2647.5 2
89.0386 4033.9 3
90.0339 32380.9 31
90.0466 3098.7 3
91.0542 1025446.6 999
92.0256 15708.6 15
92.0621 20992.1 20
93.0335 10104.8 9
93.0699 43059.7 41
94.0413 34970 34
95.0491 85666.9 83
96.0444 7772.9 7
97.9918 5994.1 5
98.0365 3260.1 3
98.9996 39798.6 38
100.0074 5658 5
100.0181 44416 43
102.034 6143.9 5
103.0542 59154.9 57
105.0335 9017.9 8
105.0447 44622.6 43
107.0491 12107.3 11
108.0443 8155.2 7
109.0284 6076.6 5
109.0647 26236.2 25
110.0362 19830.4 19
111.044 28211.6 27
111.9948 5470.6 5
113.0026 42923.2 41
116.0494 3467.7 3
118.0286 16683.8 16
119.0367 8673.7 8
119.0491 51826.7 50
120.0569 36337.1 35
121.0284 69291.6 67
121.0397 4676.6 4
121.0648 69312.5 67
123.9949 42785.2 41
125.0027 19701.6 19
125.0596 5927.7 5
125.9867 8583.3 8
126.0105 58357.6 56
128.0023 2470.7 2
128.9977 5980.6 5
130.0053 6192.7 6
131.0135 5024.8 4
131.049 5037.9 4
135.0442 5757 5
135.9948 35629.6 34
137.0027 46065.5 44
137.0598 7382.7 7
138.0106 8886.3 8
139.0063 5689.4 5
140.0135 4012.3 3
140.0494 4108.9 4
141.057 4081.5 3
142.0527 7344.7 7
144.9927 5255.5 5
147.0442 4548.5 4
149.0152 3339.6 3
150.0104 8845.1 8
151.0058 16223.5 15
151.0182 3390.5 3
152.0136 59571.8 58
153.0213 8675.6 8
154.0055 51346.8 50
154.0653 49673.6 48
155.0354 7674.1 7
155.0603 8499.7 8
161.0343 5078.7 4
163.0057 553890.9 539
164.001 320399.1 312
164.0129 80782.8 78
164.0494 51297 49
165.0214 53614.3 52
165.045 5251.7 5
165.0573 61006.6 59
166.0529 5899.4 5
166.0651 15681.1 15
167.0606 2870.6 2
167.073 6304.3 6
168.0085 8542.9 8
168.0683 26126.2 25
168.9927 9174.6 8
169.052 15577.4 15
173.0152 12318.1 12
174.0105 16340.6 15
177.0215 44384.8 43
178.0296 16902.8 16
179.0007 97568.5 95
179.0451 13272.4 12
179.0603 18942.1 18
180.0087 12354.6 12
180.0678 21390.3 20
180.0808 11885.4 11
181.0163 323368.7 315
181.076 233406.8 227
182.0601 35748.7 34
182.084 19112.3 18
183.0679 31901.4 31
188.0259 5596.2 5
189.0215 27749.3 27
190.0293 34193.2 33
190.0521 2486.8 2
190.0648 4690.1 4
191.0374 2367.4 2
191.0603 41861.4 40
192.0682 996700 970
193.076 104120.4 101
194.0839 11789.4 11
195.0319 144217.2 140
196.0034 61142.6 59
197.0475 9466.3 9
200.0261 50660.3 49
201.0223 13099.6 12
201.0335 13749.3 13
202.0294 53006.1 51
203.0371 59061.9 57
205.0162 4821.1 4
205.0762 7034.1 6
206.084 7719.5 7
207.0917 147396.9 143
208.0633 35358.6 34
208.0995 46772.2 45
209.0709 84330.3 82
210.079 21579.8 21
215.037 384670.8 374
216.0207 11142.4 10
216.0449 169755.7 165
217.0526 20956.9 20
217.0762 12288.8 11
218.0837 50177 48
219.032 7469.2 7
219.0667 2509 2
219.0918 7335.7 7
220.0631 17762.8 17
221.0709 54338 52
223.0866 3426.9 3
226.0292 71038.1 69
227.037 124179.4 120
228.0448 100329.8 97
229.0162 3487.2 3
229.0524 24828.4 24
235.0864 25530.6 24
236.0582 4797.3 4
237.0657 6494.8 6
239.0368 10231.7 9
240.0448 3913.6 3
241.0527 22350 21
242.0239 5967.1 5
242.0604 12117.1 11
243.0317 39229.9 38
243.0683 39977.7 38
244.0397 123003.5 119
245.0476 28946.5 28
253.0527 31079.1 30
255.0319 453023 441
256.0399 25081.5 24
257.0476 7540.5 7
269.048 6201.1 6
270.0201 2885.2 2
271.0268 35086.8 34
271.0633 11691.1 11
273.0419 11587.2 11
//
