ACCESSION: MSBNK-LCSB-LU052706
RECORD_TITLE: Quinoxyfen; 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 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 10354
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10353
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.951 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 26274684.25
MS$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$SPLASH: splash10-03di-2930000000-f2b90676b1bd6f7fb8f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.75
53.0022 C3HO+ 2 53.0022 0.38
55.0179 C3H3O+ 2 55.0178 1.71
57.0135 C3H2F+ 1 57.0135 -0.36
63.023 C5H3+ 1 63.0229 0.9
65.0386 C5H5+ 1 65.0386 0.33
69.0135 C4H2F+ 1 69.0135 -0.69
71.0291 C4H4F+ 1 71.0292 -0.61
72.9839 C3H2Cl+ 1 72.984 -0.75
74.015 C6H2+ 1 74.0151 -0.79
75.0229 C6H3+ 1 75.0229 -0.3
79.0178 C5H3O+ 2 79.0178 -0.68
83.0291 C5H4F+ 1 83.0292 -0.18
87.0229 C7H3+ 2 87.0229 0.2
88.0307 C7H4+ 2 88.0308 -0.99
89.0386 C7H5+ 2 89.0386 -0.02
90.0339 C6H4N+ 2 90.0338 0.62
91.0416 C6H5N+ 2 91.0417 -0.46
91.0543 C7H7+ 2 91.0542 0.35
93.0335 C6H5O+ 2 93.0335 -0.1
95.0292 C6H4F+ 1 95.0292 0
98.9997 C5H4Cl+ 2 98.9996 0.55
104.0494 C7H6N+ 2 104.0495 -0.46
109.0448 C7H6F+ 1 109.0448 0.26
112.0318 C6H5FO+ 3 112.0319 -0.52
113.0397 C6H6FO+ 3 113.0397 -0.07
114.0338 C8H4N+ 2 114.0338 -0.03
115.0417 C8H5N+ 2 115.0417 0.08
118.0287 C7H4NO+ 1 118.0287 -0.4
119.0365 C7H5NO+ 1 119.0366 -0.17
122.9996 C7H4Cl+ 3 122.9996 0.17
123.9948 C6H3ClN+ 3 123.9949 -0.03
124.0075 C7H5Cl+ 3 124.0074 0.63
126.0106 C6H5ClN+ 3 126.0105 0.51
127.0417 C9H5N+ 2 127.0417 0.06
132.0444 C8H6NO+ 1 132.0444 -0.22
133.0523 C8H7NO+ 1 133.0522 0.49
138.0104 C7H5ClN+ 3 138.0105 -0.67
142.0287 C9H4NO+ 1 142.0287 -0.03
144.0445 C9H6NO+ 1 144.0444 0.85
149.0026 C8H4ClN+ 3 149.0027 -0.23
150.0106 C8H5ClN+ 3 150.0105 0.5
151.0183 C8H6ClN+ 3 151.0183 0.11
154.0057 C7H5ClNO+ 1 154.0054 1.91
154.0401 C11H6O+ 2 154.0413 -8.15
156.9605 C7H3Cl2+ 2 156.9606 -0.63
158.9762 C7H5Cl2+ 2 158.9763 -0.48
161.0027 C9H4ClN+ 3 161.0027 0.3
162.0105 C9H5ClN+ 3 162.0105 -0.16
163.0057 C11HNO+ 2 163.0053 2.87
164.9975 C8H4ClNO+ 1 164.9976 -0.69
166.0054 C8H5ClNO+ 1 166.0054 0.06
167.013 C8H6ClNO+ 1 167.0132 -1.2
168.021 C8H7ClNO+ 1 168.0211 -0.17
169.9685 C8H4Cl2+ 2 169.9685 0.09
171.9716 C7H4Cl2N+ 3 171.9715 0.14
172.9667 C9ClNO+ 1 172.9663 2.55
172.9795 C7H5Cl2N+ 3 172.9794 0.78
178.0055 C9H5ClNO+ 1 178.0054 0.33
178.0166 C10H7ClO+ 1 178.018 -7.83
179.0133 C9H6ClNO+ 1 179.0132 0.09
180.0211 C9H7ClNO+ 1 180.0211 0.1
181.0447 C13H6F+ 1 181.0448 -0.37
182.0527 C13H7F+ 1 182.0526 0.15
183.0605 C13H8F+ 1 183.0605 0.34
183.9715 C8H4Cl2N+ 3 183.9715 -0.02
184.0557 C12H7FN+ 1 184.0557 -0.05
184.9794 C8H5Cl2N+ 3 184.9794 0.42
185.9872 C8H6Cl2N+ 3 185.9872 -0.06
186.0476 C12H7FO+ 2 186.0475 0.11
189.0573 C14H7N+ 2 189.0573 0.01
190.0651 C14H8N+ 2 190.0651 -0.21
191.0729 C14H9N+ 1 191.073 -0.51
194.0003 C15N+ 1 194.0025 -11.29
194.0369 C10H9ClNO+ 1 194.0367 1.07
195.9716 C9H4Cl2N+ 3 195.9715 0.31
196.9794 C9H5Cl2N+ 3 196.9794 0.25
197.9874 C9H6Cl2N+ 3 197.9872 1.04
199.9663 C8H4Cl2NO+ 1 199.9664 -0.63
200.9745 C8H5Cl2NO+ 1 200.9743 0.92
201.034 C12H8ClN+ 3 201.034 0.16
204.0133 C12H6ClF+ 1 204.0137 -1.69
208.0557 C14H7FN+ 1 208.0557 0.11
209.0635 C14H8FN+ 1 209.0635 -0.01
210.0714 C14H9FN+ 1 210.0714 0.24
211.0027 C15HNO+ 1 211.0053 -12.32
211.9669 C9H4Cl2NO+ 2 211.9664 2.3
212.9746 C9H5Cl2NO+ 2 212.9743 1.6
213.9821 C9H6Cl2NO+ 1 213.9821 -0.02
217.0215 C13H7ClF+ 1 217.0215 -0.06
217.0524 C15H7NO+ 1 217.0522 0.98
218.0603 C15H8NO+ 1 218.06 1.08
219.0247 C12H7ClFN+ 2 219.0246 0.63
221.9872 C11H6Cl2N+ 3 221.9872 0.01
224.0263 C14H7ClN+ 2 224.0262 0.65
225.034 C14H8ClN+ 2 225.034 -0.01
226.0417 C14H9ClN+ 1 226.0418 -0.66
228.9692 C15ClN+ 2 228.9714 -9.38
231.0242 C13H7ClFN+ 1 231.0246 -1.74
232.9917 C13H7Cl2+ 2 232.9919 -0.97
236.0504 C15H7FNO+ 1 236.0506 -1.12
237.0584 C15H8FNO+ 1 237.0584 -0.12
238.0661 C15H9FNO+ 1 238.0663 -0.74
243.0245 C14H7ClFN+ 1 243.0246 -0.06
244.0326 C14H8ClFN+ 1 244.0324 0.72
245.0401 C14H9ClFN+ 1 245.0402 -0.39
253.0289 C15H8ClNO+ 1 253.0289 -0.08
254.0369 C15H9ClNO+ 1 254.0367 0.84
255.0248 C15H7ClFN+ 1 255.0246 0.97
271.0193 C15H7ClFNO+ 1 271.0195 -0.55
272.0273 C15H8ClFNO+ 1 272.0273 -0.14
278.9998 C14H8Cl2FN+ 1 279.0012 -5
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
51.023 11738.6 1
53.0022 144457.7 16
55.0179 8841 1
57.0135 11098.7 1
63.023 18819 2
65.0386 34361.7 4
69.0135 22724.2 2
71.0291 151503.8 17
72.9839 19616.3 2
74.015 485425.2 56
75.0229 2841860.8 332
79.0178 36704.6 4
83.0291 76670.4 8
87.0229 14696.1 1
88.0307 14758.4 1
89.0386 96798.6 11
90.0339 21495.2 2
91.0416 47189.1 5
91.0543 12185.2 1
93.0335 16612.6 1
95.0292 522802.9 61
98.9997 39025.6 4
104.0494 12551 1
109.0448 66600.6 7
112.0318 33731.5 3
113.0397 792541.1 92
114.0338 160540.9 18
115.0417 463562.5 54
118.0287 62445.7 7
119.0365 9271.3 1
122.9996 1075818.5 126
123.9948 42588.9 4
124.0075 32500.2 3
126.0106 69844.6 8
127.0417 342700 40
132.0444 119705.9 14
133.0523 92185.2 10
138.0104 45152.7 5
142.0287 21156.5 2
144.0445 55525.4 6
149.0026 21315.3 2
150.0106 588433.4 68
151.0183 592512.7 69
154.0057 29641.1 3
154.0401 109332.8 12
156.9605 63148.4 7
158.9762 11657 1
161.0027 123183.2 14
162.0105 8528972 999
163.0057 85064.4 9
164.9975 15437.9 1
166.0054 78564 9
167.013 14994.9 1
168.021 407753.2 47
169.9685 328159.8 38
171.9716 117746.7 13
172.9667 46550.5 5
172.9795 13969.4 1
178.0055 76904.8 9
178.0166 137758.4 16
179.0133 625475.4 73
180.0211 251130.5 29
181.0447 36420.4 4
182.0527 31909.5 3
183.0605 292203.6 34
183.9715 59645.7 6
184.0557 27981.7 3
184.9794 814663.4 95
185.9872 17240.4 2
186.0476 40370.6 4
189.0573 24382.1 2
190.0651 238800.5 27
191.0729 21158.8 2
194.0003 14990.6 1
194.0369 76597.1 8
195.9716 77558 9
196.9794 1359426.5 159
197.9874 9007.2 1
199.9663 24195.7 2
200.9745 14970.7 1
201.034 13986.1 1
204.0133 13444.2 1
208.0557 331924.4 38
209.0635 461300.3 54
210.0714 200391.4 23
211.0027 13374.2 1
211.9669 31108.2 3
212.9746 22927.1 2
213.9821 2634460.2 308
217.0215 85813.8 10
217.0524 9195.8 1
218.0603 18241.9 2
219.0247 42474.2 4
221.9872 14677.4 1
224.0263 36259.5 4
225.034 136450.7 15
226.0417 23341.9 2
228.9692 1028350.8 120
231.0242 9810.6 1
232.9917 9993.4 1
236.0504 25031.2 2
237.0584 609173.1 71
238.0661 37399.9 4
243.0245 105690.6 12
244.0326 154959.9 18
245.0401 130285.9 15
253.0289 47975.5 5
254.0369 31255 3
255.0248 11758.5 1
271.0193 21119.2 2
272.0273 218746.9 25
278.9998 9174.9 1
//
