ACCESSION: MSBNK-LCSB-LU043003
RECORD_TITLE: Quizalofop-ethyl; LC-ESI-QFT; MS2; CE: 45; 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 10217
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10216
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 8683760.21875
MS$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$SPLASH: splash10-006x-2290000000-e2dabfed12c17ea405d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.03
55.0179 C3H3O+ 2 55.0178 0.4
65.0385 C5H5+ 1 65.0386 -0.65
67.0541 C5H7+ 1 67.0542 -1.21
69.0334 C4H5O+ 2 69.0335 -0.72
72.0808 C4H10N+ 1 72.0808 -0.12
73.0284 C3H5O2+ 2 73.0284 -0.31
73.0647 C4H9O+ 2 73.0648 -1.05
74.0362 C3H6O2+ 2 74.0362 -0.4
77.0384 C6H5+ 1 77.0386 -1.97
79.0542 C6H7+ 1 79.0542 -0.28
81.0334 C5H5O+ 2 81.0335 -0.81
81.0699 C6H9+ 1 81.0699 -0.06
91.0542 C7H7+ 1 91.0542 0.16
92.062 C7H8+ 1 92.0621 -0.65
93.0336 C6H5O+ 2 93.0335 0.71
93.0699 C7H9+ 1 93.0699 -0.21
94.0413 C6H6O+ 2 94.0413 0.23
95.0129 C5H3O2+ 2 95.0128 1.24
95.0489 C6H7O+ 2 95.0491 -2.23
103.0544 C8H7+ 1 103.0542 1.66
105.0447 C6H5N2+ 1 105.0447 0.16
107.0491 C7H7O+ 2 107.0491 -0.44
109.0648 C7H9O+ 2 109.0648 0.41
110.0362 C6H6O2+ 2 110.0362 -0.59
111.0441 C6H7O2+ 2 111.0441 0.28
119.0492 C8H7O+ 2 119.0491 0.38
120.057 C8H8O+ 2 120.057 -0.04
121.0284 C7H5O2+ 2 121.0284 0.07
121.0647 C8H9O+ 2 121.0648 -0.44
126.0105 C6H5ClN+ 2 126.0105 0.14
135.0439 C8H7O2+ 2 135.0441 -0.91
137.0597 C8H9O2+ 2 137.0597 0.15
138.0103 C7H5ClN+ 2 138.0105 -1.22
140.0137 C6H5ClN2+ 2 140.0136 1.03
147.044 C9H7O2+ 3 147.0441 -0.42
147.0555 C8H7N2O+ 2 147.0553 1.32
151.0057 C7H4ClN2+ 2 151.0058 -0.18
152.0134 C7H5ClN2+ 2 152.0136 -1.36
153.0216 C7H6ClN2+ 2 153.0214 1.26
163.0057 C8H4ClN2+ 2 163.0058 -0.24
164.0135 C8H5ClN2+ 2 164.0136 -0.32
165.0214 C8H6ClN2+ 2 165.0214 0.17
177.0213 C9H6ClN2+ 3 177.0214 -0.69
178.029 C9H7ClN2+ 3 178.0292 -1.35
179.0007 C8H4ClN2O+ 2 179.0007 0.09
179.0368 C9H8ClN2+ 3 179.0371 -1.24
180.0086 C8H5ClN2O+ 2 180.0085 0.53
181.0163 C8H6ClN2O+ 3 181.0163 0.04
189.0214 C10H6ClN2+ 3 189.0214 0.14
189.0339 C11H8ClN+ 3 189.034 -0.2
190.0295 C10H7ClN2+ 2 190.0292 1.53
191.0371 C10H8ClN2+ 3 191.0371 0.5
192.0681 C13H8N2+ 4 192.0682 -0.31
193.076 C13H9N2+ 4 193.076 0.04
195.032 C9H8ClN2O+ 3 195.032 0.01
196.0035 C8H5ClN2O2+ 3 196.0034 0.7
199.0271 C8H8ClN2O2+ 3 199.0269 1.3
203.0371 C11H8ClN2+ 3 203.0371 0.08
205.0166 C10H6ClN2O+ 3 205.0163 1.22
207.0917 C14H11N2+ 4 207.0917 0.15
208.0996 C14H12N2+ 4 208.0995 0.4
209.0705 C13H9N2O+ 4 209.0709 -2.24
215.0371 C12H8ClN2+ 4 215.0371 0.01
216.0208 C15H4O2+ 3 216.0206 1.12
216.0449 C12H9ClN2+ 4 216.0449 0.32
217.0527 C12H10ClN2+ 4 217.0527 -0.15
218.0841 C15H10N2+ 4 218.0838 1.17
219.0915 C15H11N2+ 4 219.0917 -0.76
220.0632 C14H8N2O+ 4 220.0631 0.42
221.0709 C14H9N2O+ 4 221.0709 -0.39
227.0372 C13H8ClN2+ 4 227.0371 0.69
228.0451 C13H9ClN2+ 4 228.0449 0.91
229.0526 C13H10ClN2+ 4 229.0527 -0.27
235.0865 C15H11N2O+ 4 235.0866 -0.18
236.0944 C15H12N2O+ 4 236.0944 -0.09
237.0657 C14H9N2O2+ 3 237.0659 -0.48
239.0367 C17H5NO+ 4 239.0366 0.4
240.0452 C14H9ClN2+ 4 240.0449 1.45
241.0528 C14H10ClN2+ 4 241.0527 0.32
242.0241 C13H7ClN2O+ 3 242.0241 -0.19
242.0614 C14H11ClN2+ 3 242.0605 3.5
243.0321 C13H8ClN2O+ 3 243.032 0.65
243.0684 C14H12ClN2+ 4 243.0684 0.18
244.0398 C13H9ClN2O+ 3 244.0398 0.11
245.0478 C13H10ClN2O+ 3 245.0476 0.81
249.066 C15H9N2O2+ 3 249.0659 0.77
253.0527 C15H10ClN2+ 4 253.0527 -0.05
254.0607 C15H11ClN2+ 4 254.0605 0.63
255.032 C14H8ClN2O+ 3 255.032 -0.03
256.0398 C14H9ClN2O+ 3 256.0398 0.11
257.0474 C14H10ClN2O+ 3 257.0476 -0.76
263.0814 C16H11N2O2+ 3 263.0815 -0.27
270.0191 C14H7ClN2O2+ 3 270.0191 0.16
270.0552 C15H11ClN2O+ 3 270.0554 -0.77
271.0283 C14H8ClN2O2+ 3 271.0269 5.08
271.0632 C15H12ClN2O+ 3 271.0633 -0.13
272.0345 C14H9ClN2O2+ 2 272.0347 -0.81
273.0424 C14H10ClN2O2+ 2 273.0425 -0.4
281.0477 C16H10ClN2O+ 3 281.0476 0.14
283.0272 C15H8ClN2O2+ 2 283.0269 0.96
284.0348 C15H9ClN2O2+ 2 284.0347 0.49
285.0421 C18H7NO3+ 2 285.042 0.23
299.0582 C16H12ClN2O2+ 2 299.0582 0.02
317.068 C19H11NO4+ 2 317.0683 -0.86
327.055 C17H12ClN2O3+ 1 327.0531 5.74
345.0638 C17H14ClN2O4+ 1 345.0637 0.29
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
53.0386 2364.4 1
55.0179 22782 13
65.0385 61912.5 37
67.0541 2732.2 1
69.0334 9164.3 5
72.0808 6069.3 3
73.0284 48721.5 29
73.0647 6246.7 3
74.0362 7587.9 4
77.0384 2613.6 1
79.0542 3610 2
81.0334 5877.4 3
81.0699 6157.1 3
91.0542 1636862.4 999
92.062 13417.5 8
93.0336 11483.7 7
93.0699 11400.4 6
94.0413 7504.7 4
95.0129 7300 4
95.0489 14352.6 8
103.0544 12963.1 7
105.0447 16289 9
107.0491 5891.4 3
109.0648 30725.6 18
110.0362 3047.7 1
111.0441 28396.7 17
119.0492 307405.6 187
120.057 62030.2 37
121.0284 247512.4 151
121.0647 104782.8 63
126.0105 10702 6
135.0439 12149.7 7
137.0597 25242.9 15
138.0103 3250.9 1
140.0137 5766.1 3
147.044 21697.3 13
147.0555 4034.5 2
151.0057 9485.1 5
152.0134 6074.4 3
153.0216 8358.1 5
163.0057 105736.3 64
164.0135 36680.8 22
165.0214 42881.5 26
177.0213 17020 10
178.029 7868.9 4
179.0007 46932.1 28
179.0368 6722.6 4
180.0086 40839.5 24
181.0163 418401.5 255
189.0214 10252.5 6
189.0339 6698.4 4
190.0295 5287.4 3
191.0371 11695.6 7
192.0681 55252.4 33
193.076 38352.4 23
195.032 38726.7 23
196.0035 38752 23
199.0271 5037.7 3
203.0371 66582.7 40
205.0166 8174.6 4
207.0917 78712.8 48
208.0996 77921.7 47
209.0705 16809.8 10
215.0371 90366.2 55
216.0208 7081 4
216.0449 131684.4 80
217.0527 28038.4 17
218.0841 19262.6 11
219.0915 5861.5 3
220.0632 8261.7 5
221.0709 50595.6 30
227.0372 40805.9 24
228.0451 51482.3 31
229.0526 52456.5 32
235.0865 75605.4 46
236.0944 195735.1 119
237.0657 21653.3 13
239.0367 6895.9 4
240.0452 6557.1 4
241.0528 8400.1 5
242.0241 5152.1 3
242.0614 6302.5 3
243.0321 35052.3 21
243.0684 658071.4 401
244.0398 413162.9 252
245.0478 28642.1 17
249.066 56099.5 34
253.0527 204849 125
254.0607 7789 4
255.032 806500.2 492
256.0398 119871.3 73
257.0474 28325.2 17
263.0814 7732.2 4
270.0191 36881.7 22
270.0552 6722.2 4
271.0283 69261.4 42
271.0632 1017570.1 621
272.0345 216250.1 131
273.0424 154616.9 94
281.0477 69971.9 42
283.0272 6224.8 3
284.0348 46780.2 28
285.0421 3018.1 1
299.0582 1030700.7 629
317.068 3047.3 1
327.055 3780.2 2
345.0638 27700.6 16
//
