ACCESSION: MSBNK-LCSB-LU043004
RECORD_TITLE: Quizalofop-ethyl; LC-ESI-QFT; MS2; CE: 60; 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 10197
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10195
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 8991153.34375
MS$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$SPLASH: splash10-0006-4790000000-862329cdf91369ea522a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.12
53.0385 C4H5+ 1 53.0386 -0.55
55.0178 C3H3O+ 2 55.0178 0.06
63.023 C5H3+ 1 63.0229 0.56
65.0385 C5H5+ 1 65.0386 -0.77
67.0541 C5H7+ 1 67.0542 -1.33
69.0335 C4H5O+ 2 69.0335 -0.16
72.0808 C4H10N+ 1 72.0808 0.41
73.0283 C3H5O2+ 2 73.0284 -0.84
73.0647 C4H9O+ 2 73.0648 -0.64
74.0361 C3H6O2+ 2 74.0362 -1.22
75.0229 C6H3+ 1 75.0229 -0.86
76.0182 C5H2N+ 1 76.0182 0.88
77.0385 C6H5+ 1 77.0386 -1.38
78.0337 C5H4N+ 1 78.0338 -1.26
79.0542 C6H7+ 1 79.0542 -0.95
81.0333 C5H5O+ 2 81.0335 -1.84
81.0699 C6H9+ 1 81.0699 -0.06
89.0384 C7H5+ 1 89.0386 -2.53
90.0337 C6H4N+ 1 90.0338 -1.61
90.0466 C7H6+ 1 90.0464 2.18
91.0542 C7H7+ 1 91.0542 -0.42
92.0257 C6H4O+ 2 92.0257 -0.06
92.062 C7H8+ 1 92.0621 -0.56
93.0335 C6H5O+ 2 93.0335 -0.03
93.0699 C7H9+ 1 93.0699 -0.21
94.0413 C6H6O+ 2 94.0413 -0.09
95.0127 C5H3O2+ 2 95.0128 -0.37
95.0491 C6H7O+ 2 95.0491 -0.38
98.9995 C5H4Cl+ 1 98.9996 -0.74
100.0183 C7H2N+ 1 100.0182 1.24
103.0542 C8H7+ 1 103.0542 -0.49
105.0335 C7H5O+ 2 105.0335 -0.24
105.0447 C6H5N2+ 1 105.0447 -0.27
107.049 C7H7O+ 2 107.0491 -0.94
109.0283 C6H5O2+ 2 109.0284 -0.84
109.0647 C7H9O+ 2 109.0648 -0.5
110.0362 C6H6O2+ 2 110.0362 0.03
111.044 C6H7O2+ 2 111.0441 -0.62
113.0027 C5H4ClN+ 2 113.0027 0.39
116.0498 C8H6N+ 1 116.0495 2.79
119.0491 C8H7O+ 2 119.0491 0.06
120.0569 C8H8O+ 2 120.057 -0.16
121.0283 C7H5O2+ 2 121.0284 -0.5
121.0647 C8H9O+ 2 121.0648 -0.38
123.9948 C6H3ClN+ 2 123.9949 -0.35
125.0026 C6H4ClN+ 2 125.0027 -0.74
125.0596 C7H9O2+ 2 125.0597 -1.09
125.9864 C6H3ClO+ 1 125.9867 -2.05
126.0104 C6H5ClN+ 2 126.0105 -0.46
131.049 C9H7O+ 2 131.0491 -1.33
135.0439 C8H7O2+ 2 135.0441 -1.13
135.9949 C7H3ClN+ 2 135.9949 0.17
137.0024 C7H4ClN+ 2 137.0027 -1.7
137.0597 C8H9O2+ 2 137.0597 -0.29
138.0104 C7H5ClN+ 2 138.0105 -0.67
140.0134 C6H5ClN2+ 2 140.0136 -1.47
142.0528 C9H6N2+ 2 142.0525 1.43
147.0441 C9H7O2+ 2 147.0441 0.2
151.0057 C7H4ClN2+ 2 151.0058 -0.18
152.0135 C7H5ClN2+ 2 152.0136 -0.26
153.0213 C7H6ClN2+ 2 153.0214 -0.84
154.0052 C7H5ClNO+ 2 154.0054 -1.47
154.065 C11H8N+ 2 154.0651 -0.68
161.0347 C8H5N2O2+ 3 161.0346 1.22
163.0057 C8H4ClN2+ 2 163.0058 -0.52
164.001 C10N2O+ 2 164.0005 3.14
164.0133 C11H2NO+ 3 164.0131 1.17
164.0492 C12H6N+ 3 164.0495 -1.58
165.0214 C8H6ClN2+ 2 165.0214 0.17
167.0729 C12H9N+ 2 167.073 -0.59
168.0085 C7H5ClN2O+ 2 168.0085 0.18
168.0682 C11H8N2+ 3 168.0682 -0.19
168.9924 C7H4ClNO2+ 2 168.9925 -0.58
173.0154 C11H6Cl+ 2 173.0153 0.87
177.0213 C9H6ClN2+ 3 177.0214 -0.34
178.0292 C9H7ClN2+ 3 178.0292 -0.15
179.0006 C8H4ClN2O+ 3 179.0007 -0.42
179.0453 C8H7N2O3+ 2 179.0451 1.09
180.0085 C8H5ClN2O+ 3 180.0085 0.11
180.0682 C12H8N2+ 4 180.0682 0.1
180.0807 C13H10N+ 3 180.0808 -0.59
181.0162 C8H6ClN2O+ 3 181.0163 -0.38
181.0759 C12H9N2+ 4 181.076 -0.72
182.0597 C12H8NO+ 4 182.06 -1.92
182.0839 C12H10N2+ 4 182.0838 0.06
183.0679 C12H9NO+ 4 183.0679 -0.06
189.0215 C10H6ClN2+ 3 189.0214 0.46
189.0338 C11H8ClN+ 3 189.034 -1.09
190.0649 C14H8N+ 3 190.0651 -1.41
191.0368 C10H8ClN2+ 3 191.0371 -1.17
191.0602 C13H7N2+ 4 191.0604 -0.89
192.0681 C13H8N2+ 4 192.0682 -0.46
193.076 C13H9N2+ 4 193.076 -0.28
194.0838 C13H10N2+ 4 194.0838 -0.49
195.032 C9H8ClN2O+ 3 195.032 0.01
196.0033 C8H5ClN2O2+ 3 196.0034 -0.39
197.0475 C9H10ClN2O+ 3 197.0476 -0.79
199.027 C8H8ClN2O2+ 3 199.0269 0.38
200.026 C12H7ClN+ 3 200.0262 -0.77
201.0219 C11H6ClN2+ 2 201.0214 2.54
201.0337 C15H5O+ 3 201.0335 1
202.0291 C11H7ClN2+ 4 202.0292 -0.7
203.037 C11H8ClN2+ 3 203.0371 -0.44
205.0166 C10H6ClN2O+ 3 205.0163 1.22
205.0762 C14H9N2+ 4 205.076 0.92
206.0837 C14H10N2+ 4 206.0838 -0.69
207.0916 C14H11N2+ 4 207.0917 -0.22
208.0634 C13H8N2O+ 4 208.0631 1.17
208.0994 C14H12N2+ 4 208.0995 -0.48
209.071 C13H9N2O+ 4 209.0709 0.24
210.0784 C13H10N2O+ 4 210.0788 -1.84
215.0369 C12H8ClN2+ 4 215.0371 -0.56
216.0449 C12H9ClN2+ 4 216.0449 -0.11
217.0526 C12H10ClN2+ 4 217.0527 -0.64
217.0757 C15H9N2+ 4 217.076 -1.59
218.0838 C15H10N2+ 4 218.0838 -0.3
219.0324 C11H8ClN2O+ 3 219.032 2.17
219.0912 C15H11N2+ 4 219.0917 -2.01
220.0633 C14H8N2O+ 4 220.0631 0.83
221.0709 C14H9N2O+ 4 221.0709 -0.39
226.0292 C13H7ClN2+ 4 226.0292 0.06
227.037 C13H8ClN2+ 4 227.0371 -0.19
228.0447 C13H9ClN2+ 4 228.0449 -0.7
229.0171 C12H6ClN2O+ 2 229.0163 3.56
229.0526 C13H10ClN2+ 4 229.0527 -0.27
235.0865 C15H11N2O+ 4 235.0866 -0.57
236.057 C14H8N2O2+ 3 236.058 -4.39
236.0944 C15H12N2O+ 4 236.0944 0.1
237.0656 C14H9N2O2+ 3 237.0659 -0.87
239.0372 C14H8ClN2+ 4 239.0371 0.66
240.0449 C14H9ClN2+ 4 240.0449 0.24
241.0528 C14H10ClN2+ 4 241.0527 0.26
242.024 C13H7ClN2O+ 3 242.0241 -0.5
242.0603 C14H11ClN2+ 4 242.0605 -0.98
243.0319 C13H8ClN2O+ 3 243.032 -0.35
243.0683 C14H12ClN2+ 4 243.0684 -0.26
244.0397 C13H9ClN2O+ 3 244.0398 -0.45
249.0653 C15H9N2O2+ 3 249.0659 -2.11
253.0526 C15H10ClN2+ 4 253.0527 -0.53
254.0608 C15H11ClN2+ 4 254.0605 1.11
255.0318 C14H8ClN2O+ 3 255.032 -0.51
256.0396 C14H9ClN2O+ 3 256.0398 -0.73
263.0807 C16H11N2O2+ 3 263.0815 -2.94
269.0477 C15H10ClN2O+ 3 269.0476 0.4
270.0193 C14H7ClN2O2+ 3 270.0191 0.95
270.0553 C15H11ClN2O+ 3 270.0554 -0.43
271.0268 C14H8ClN2O2+ 2 271.0269 -0.21
272.0345 C14H9ClN2O2+ 2 272.0347 -0.7
273.0423 C14H10ClN2O2+ 2 273.0425 -0.85
283.0268 C15H8ClN2O2+ 2 283.0269 -0.23
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
53.0023 3649.8 2
53.0385 12113.9 8
55.0178 40632 27
63.023 5075 3
65.0385 339466 226
67.0541 10388.4 6
69.0335 10688.8 7
72.0808 5855.6 3
73.0283 45233.2 30
73.0647 3469.4 2
74.0361 9538.8 6
75.0229 5968.8 3
76.0182 2731.5 1
77.0385 4197.2 2
78.0337 13114.9 8
79.0542 15139 10
81.0333 15994.5 10
81.0699 23523 15
89.0384 3059.1 2
90.0337 6219.1 4
90.0466 2881.8 1
91.0542 1496122.6 999
92.0257 7556.1 5
92.062 22164.7 14
93.0335 15888.8 10
93.0699 37248.3 24
94.0413 27594.1 18
95.0127 10336.3 6
95.0491 31530 21
98.9995 12664.5 8
100.0183 5191 3
103.0542 45111.9 30
105.0335 3034.4 2
105.0447 35040.1 23
107.049 14352.7 9
109.0283 6717.1 4
109.0647 40978.9 27
110.0362 11406.1 7
111.044 47708.7 31
113.0027 9254.2 6
116.0498 3384.6 2
119.0491 149713.5 99
120.0569 73447.3 49
121.0283 149243.1 99
121.0647 112168.3 74
123.9948 16870.1 11
125.0026 3014.2 2
125.0596 4933.3 3
125.9864 4063.5 2
126.0104 56920 38
131.049 2705.9 1
135.0439 10671.3 7
135.9949 5203.1 3
137.0024 11766.4 7
137.0597 24476.9 16
138.0104 6237.9 4
140.0134 11847.3 7
142.0528 2729.4 1
147.0441 10716.9 7
151.0057 23455.5 15
152.0135 37009 24
153.0213 9287.1 6
154.0052 12736.2 8
154.065 5684.7 3
161.0347 6800.9 4
163.0057 457862.4 305
164.001 84921.8 56
164.0133 85150.2 56
164.0492 6467.1 4
165.0214 73745 49
167.0729 2875.9 1
168.0085 14629.3 9
168.0682 7432.6 4
168.9924 4014.8 2
173.0154 3990.7 2
177.0213 43499.6 29
178.0292 19976.3 13
179.0006 110963.2 74
179.0453 8373.5 5
180.0085 44904.2 29
180.0682 4050.1 2
180.0807 8176.2 5
181.0162 537894.1 359
181.0759 83811.1 55
182.0597 11773.7 7
182.0839 6706.4 4
183.0679 3630.7 2
189.0215 24752.7 16
189.0338 8565.7 5
190.0649 3390.3 2
191.0368 7849.3 5
191.0602 5306.2 3
192.0681 466236.8 311
193.076 96507.6 64
194.0838 9368.4 6
195.032 118329.1 79
196.0033 93034.9 62
197.0475 3163.6 2
199.027 11972.9 7
200.026 24610.6 16
201.0219 4224.7 2
201.0337 6057.8 4
202.0291 44846.1 29
203.037 99099.4 66
205.0166 7897.2 5
205.0762 8081.7 5
206.0837 4995.5 3
207.0916 134626.1 89
208.0634 8226.2 5
208.0994 101215.9 67
209.071 75162.3 50
210.0784 16188.1 10
215.0369 269085.7 179
216.0449 238410.6 159
217.0526 27682.5 18
217.0757 5957.8 3
218.0838 66444 44
219.0324 2934.6 1
219.0912 6919.3 4
220.0633 18833.7 12
221.0709 75618.5 50
226.0292 22965 15
227.037 119959.4 80
228.0447 149054.3 99
229.0171 3409.4 2
229.0526 58211.6 38
235.0865 58136 38
236.057 2747.2 1
236.0944 38900.4 25
237.0656 21297.2 14
239.0372 9446.5 6
240.0449 7594.1 5
241.0528 24888.7 16
242.024 8196 5
242.0603 12733.8 8
243.0319 45829 30
243.0683 301352.5 201
244.0397 418235 279
249.0653 14808.9 9
253.0526 137260.2 91
254.0608 4117.2 2
255.0318 1167872.6 779
256.0396 83562.1 55
263.0807 5133.3 3
269.0477 6690.5 4
270.0193 17782.7 11
270.0553 6020.5 4
271.0268 62781.2 41
272.0345 24669.8 16
273.0423 75458.6 50
283.0268 3726.5 2
//
