ACCESSION: MSBNK-LCSB-LU052705
RECORD_TITLE: Quinoxyfen; 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 527
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10391
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10389
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Quinoxyfen
CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H8Cl2FNO
CH$EXACT_MASS: 306.9967
CH$SMILES: FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1
CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
CH$LINK: CAS
124495-18-7
CH$LINK: CHEBI
82040
CH$LINK: KEGG
C18892
CH$LINK: PUBCHEM
CID:3391107
CH$LINK: INCHIKEY
WRPIRSINYZBGPK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2635909
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.951 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26139190.5
MS$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$SPLASH: splash10-03di-1970000000-00fcafcd7ff76a8d78fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.67
51.023 C4H3+ 1 51.0229 0.6
53.0022 C3HO+ 2 53.0022 -0.2
55.0179 C3H3O+ 2 55.0178 0.25
57.0135 C3H2F+ 1 57.0135 -0.76
63.023 C5H3+ 1 63.0229 1.57
65.0385 C5H5+ 1 65.0386 -0.72
69.0135 C4H2F+ 1 69.0135 -0.58
71.0291 C4H4F+ 1 71.0292 -0.83
72.9839 C3H2Cl+ 1 72.984 -0.86
73.0084 C3H2FO+ 2 73.0084 0.01
74.015 C6H2+ 1 74.0151 -1.2
75.0229 C6H3+ 1 75.0229 -0.7
79.0178 C5H3O+ 2 79.0178 -0.29
83.0291 C5H4F+ 1 83.0292 -0.73
87.023 C7H3+ 2 87.0229 0.38
88.0307 C7H4+ 2 88.0308 -0.65
89.0386 C7H5+ 2 89.0386 0.06
90.0338 C6H4N+ 2 90.0338 -0.14
91.0416 C6H5N+ 2 91.0417 -0.87
91.0541 C7H7+ 2 91.0542 -0.91
93.0335 C6H5O+ 2 93.0335 0.23
95.0291 C6H4F+ 1 95.0292 -0.4
98.9995 C5H4Cl+ 2 98.9996 -0.69
99.0239 C5H4FO+ 3 99.0241 -1.36
104.0494 C7H6N+ 2 104.0495 -0.75
108.0444 C6H6NO+ 1 108.0444 0.28
109.0448 C7H6F+ 1 109.0448 0.05
111.024 C6H4FO+ 3 111.0241 -0.7
112.0316 C6H5FO+ 3 112.0319 -2.22
113.0397 C6H6FO+ 3 113.0397 -0.48
114.0338 C8H4N+ 2 114.0338 0.17
115.0416 C8H5N+ 2 115.0417 -0.32
118.0288 C7H4NO+ 1 118.0287 0.38
119.0366 C7H5NO+ 1 119.0366 0.09
122.9996 C7H4Cl+ 3 122.9996 -0.14
123.9948 C6H3ClN+ 3 123.9949 -0.46
124.0074 C7H5Cl+ 3 124.0074 0.14
124.0324 C4H8ClFN+ 3 124.0324 0.04
126.0104 C6H5ClN+ 3 126.0105 -0.51
127.0415 C9H5N+ 2 127.0417 -1.44
132.0443 C8H6NO+ 1 132.0444 -0.34
133.0522 C8H7NO+ 1 133.0522 -0.09
138.0104 C7H5ClN+ 3 138.0105 -0.67
142.0287 C9H4NO+ 1 142.0287 -0.46
144.0443 C9H6NO+ 1 144.0444 -0.84
149.0029 C8H4ClN+ 3 149.0027 1.71
150.0105 C8H5ClN+ 3 150.0105 0.09
151.0182 C8H6ClN+ 3 151.0183 -0.59
154.0052 C7H5ClNO+ 1 154.0054 -1.26
154.04 C11H6O+ 2 154.0413 -8.85
156.9607 C7H3Cl2+ 2 156.9606 0.73
158.9759 C7H5Cl2+ 2 158.9763 -2.69
161.0028 C9H4ClN+ 3 161.0027 0.77
162.0104 C9H5ClN+ 3 162.0105 -0.53
163.0057 C11HNO+ 2 163.0053 2.77
164.9975 C8H4ClNO+ 1 164.9976 -0.51
166.0053 C8H5ClNO+ 1 166.0054 -0.49
167.0132 C8H6ClNO+ 1 167.0132 -0.37
168.021 C8H7ClNO+ 1 168.0211 -0.35
169.9684 C8H4Cl2+ 2 169.9685 -0.17
171.9716 C7H4Cl2N+ 3 171.9715 0.59
172.9667 C9ClNO+ 1 172.9663 2.64
172.9794 C7H5Cl2N+ 3 172.9794 0.16
178.0054 C9H5ClNO+ 1 178.0054 0.16
178.0166 C10H7ClO+ 1 178.018 -7.92
179.0132 C9H6ClNO+ 1 179.0132 -0.51
180.021 C9H7ClNO+ 1 180.0211 -0.57
181.0453 C13H6F+ 1 181.0448 2.66
182.0528 C13H7F+ 1 182.0526 0.99
183.0604 C13H8F+ 1 183.0605 -0.5
183.9716 C8H4Cl2N+ 3 183.9715 0.56
184.0558 C12H7FN+ 1 184.0557 0.78
184.9793 C8H5Cl2N+ 3 184.9794 -0.08
185.9873 C8H6Cl2N+ 3 185.9872 0.6
186.0477 C12H7FO+ 2 186.0475 1.01
189.0576 C14H7N+ 2 189.0573 1.54
190.0649 C14H8N+ 2 190.0651 -0.93
191.0727 C14H9N+ 1 191.073 -1.54
194.0005 C15N+ 1 194.0025 -10.51
194.0366 C10H9ClNO+ 1 194.0367 -0.66
195.9716 C9H4Cl2N+ 3 195.9715 0.23
196.9793 C9H5Cl2N+ 3 196.9794 -0.14
197.9875 C9H6Cl2N+ 3 197.9872 1.81
199.9662 C8H4Cl2NO+ 1 199.9664 -1.32
200.975 C8H5Cl2NO+ 2 200.9743 3.65
201.0337 C12H8ClN+ 3 201.034 -1.21
204.0137 C12H6ClF+ 1 204.0137 0.25
208.0557 C14H7FN+ 1 208.0557 0.19
209.0635 C14H8FN+ 1 209.0635 -0.23
210.0713 C14H9FN+ 1 210.0714 -0.2
211.0031 C15HNO+ 1 211.0053 -10.08
211.9665 C9H4Cl2NO+ 1 211.9664 0.21
212.9742 C9H5Cl2NO+ 1 212.9743 -0.48
213.982 C9H6Cl2NO+ 1 213.9821 -0.45
217.0214 C13H7ClF+ 1 217.0215 -0.21
217.052 C15H7NO+ 1 217.0522 -0.91
218.0594 C15H8NO+ 1 218.06 -2.84
219.0244 C12H7ClFN+ 2 219.0246 -0.69
221.987 C11H6Cl2N+ 3 221.9872 -0.75
224.0263 C14H7ClN+ 2 224.0262 0.44
225.0339 C14H8ClN+ 2 225.034 -0.21
226.0421 C14H9ClN+ 1 226.0418 1.37
228.9691 C15ClN+ 2 228.9714 -9.84
230.9743 C13H5Cl2+ 2 230.9763 -8.76
231.0245 C13H7ClFN+ 1 231.0246 -0.29
232.9916 C13H7Cl2+ 2 232.9919 -1.63
236.0504 C15H7FNO+ 1 236.0506 -1.05
237.0583 C15H8FNO+ 1 237.0584 -0.51
238.0662 C15H9FNO+ 1 238.0663 -0.35
243.0245 C14H7ClFN+ 1 243.0246 -0.06
244.0323 C14H8ClFN+ 1 244.0324 -0.22
245.0401 C14H9ClFN+ 1 245.0402 -0.39
252.0213 C15H7ClNO+ 1 252.0211 0.87
253.0286 C15H8ClNO+ 1 253.0289 -0.98
254.0368 C15H9ClNO+ 1 254.0367 0.24
255.0243 C15H7ClFN+ 1 255.0246 -1
256.0319 C15H8ClFN+ 1 256.0324 -1.81
258.9953 C14H7Cl2N+ 2 258.995 1.15
260.0023 C14H8Cl2N+ 2 260.0028 -2.06
265.992 C13H7Cl2FN+ 1 265.9934 -5.31
271.0193 C15H7ClFNO+ 1 271.0195 -0.78
272.0272 C15H8ClFNO+ 1 272.0273 -0.47
273.0353 C15H9ClFNO+ 1 273.0351 0.72
279.0013 C14H8Cl2FN+ 1 279.0012 0.25
280.0088 C14H9Cl2FN+ 1 280.0091 -0.98
287.998 C15H8Cl2NO+ 1 287.9977 0.98
289.9934 C15H7Cl2FN+ 1 289.9934 -0.05
308.0039 C15H9Cl2FNO+ 1 308.004 -0.26
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
50.0152 6881.3 1
51.023 23281.5 4
53.0022 71359 14
55.0179 7099.8 1
57.0135 5588.9 1
63.023 10286 2
65.0385 19263.2 3
69.0135 5429.7 1
71.0291 149897 30
72.9839 5733.3 1
73.0084 12062.2 2
74.015 151376.6 30
75.0229 1231448.2 246
79.0178 46907.8 9
83.0291 72754.3 14
87.023 7831.5 1
88.0307 8872.2 1
89.0386 26008.9 5
90.0338 19154.8 3
91.0416 54250.8 10
91.0541 8585.5 1
93.0335 19293 3
95.0291 378384.2 75
98.9995 23008.2 4
99.0239 20190.8 4
104.0494 6991.1 1
108.0444 5459.9 1
109.0448 68585.2 13
111.024 13720.9 2
112.0316 30561.6 6
113.0397 841700.1 168
114.0338 66306.6 13
115.0416 173159.3 34
118.0288 61167.6 12
119.0366 14396.9 2
122.9996 571795.2 114
123.9948 17461.7 3
124.0074 10231.6 2
124.0324 13002.5 2
126.0104 77504.5 15
127.0415 52146.7 10
132.0443 98734.6 19
133.0522 85058.7 17
138.0104 99653.7 19
142.0287 17166.7 3
144.0443 7839.1 1
149.0029 5671.5 1
150.0105 416319.5 83
151.0182 136008.2 27
154.0052 26068.4 5
154.04 15863 3
156.9607 31593.9 6
158.9759 6503.5 1
161.0028 75252.7 15
162.0104 4987351 999
163.0057 5708.5 1
164.9975 18975.1 3
166.0053 171139.2 34
167.0132 14158.1 2
168.021 463098.8 92
169.9684 127531.2 25
171.9716 48119.6 9
172.9667 5674.6 1
172.9794 23137.3 4
178.0054 60514.4 12
178.0166 125323.6 25
179.0132 246531.9 49
180.021 172781.6 34
181.0453 6740.2 1
182.0528 12368.6 2
183.0604 158378.4 31
183.9716 125026.7 25
184.0558 9346.6 1
184.9793 700807.4 140
185.9873 8149.4 1
186.0477 22234.3 4
189.0576 9106.7 1
190.0649 111712.7 22
191.0727 11846.3 2
194.0005 33625.2 6
194.0366 42214.7 8
195.9716 72715.6 14
196.9793 3620090.2 725
197.9875 13796.6 2
199.9662 49270.9 9
200.975 24147.5 4
201.0337 10524.8 2
204.0137 15015.8 3
208.0557 121383.7 24
209.0635 414889.2 83
210.0713 284668.6 57
211.0031 7138.2 1
211.9665 36611.9 7
212.9742 70424.4 14
213.982 4479928.5 897
217.0214 95856.7 19
217.052 9211.1 1
218.0594 11461.2 2
219.0244 78373.8 15
221.987 26501.7 5
224.0263 31221.8 6
225.0339 243913.4 48
226.0421 28367.3 5
228.9691 3158828.8 632
230.9743 13419.4 2
231.0245 9532.5 1
232.9916 7057.6 1
236.0504 19476.1 3
237.0583 815521.5 163
238.0662 79513.9 15
243.0245 95879.5 19
244.0323 397765.5 79
245.0401 541806.4 108
252.0213 12860.8 2
253.0286 120636.9 24
254.0368 63648.2 12
255.0243 24091 4
256.0319 19950.2 3
258.9953 10110.6 2
260.0023 21787 4
265.992 9094.8 1
271.0193 22429.6 4
272.0272 978520.5 196
273.0353 16672 3
279.0013 20120 4
280.0088 39430.4 7
287.998 61170.3 12
289.9934 7572.6 1
308.0039 204095.4 40
//
