ACCESSION: MSBNK-LCSB-LU052704
RECORD_TITLE: Quinoxyfen; 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 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 10416
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10415
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.951 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 29018046.5
MS$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$SPLASH: splash10-0702-0491000000-5e173b79ee8dc32a79b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0
53.0022 C3HO+ 2 53.0022 0.23
71.0291 C4H4F+ 1 71.0292 -0.72
74.015 C6H2+ 1 74.0151 -1.72
75.0229 C6H3+ 1 75.0229 -0.7
79.0179 C5H3O+ 2 79.0178 0.67
83.0291 C5H4F+ 1 83.0292 -0.46
90.0337 C6H4N+ 2 90.0338 -1.92
91.0417 C6H5N+ 2 91.0417 0.22
91.0542 C7H7+ 2 91.0542 0.1
93.0335 C6H5O+ 2 93.0335 -0.42
95.0291 C6H4F+ 1 95.0292 -0.32
98.9998 C5H4Cl+ 2 98.9996 2.09
99.0239 C5H4FO+ 3 99.0241 -1.74
104.0494 C7H6N+ 2 104.0495 -1.04
109.0449 C7H6F+ 1 109.0448 0.82
111.0242 C6H4FO+ 3 111.0241 0.88
112.0319 C6H5FO+ 3 112.0319 -0.32
113.0397 C6H6FO+ 3 113.0397 -0.28
114.034 C8H4N+ 2 114.0338 1.51
115.0416 C8H5N+ 2 115.0417 -0.12
118.0287 C7H4NO+ 1 118.0287 -0.53
119.0365 C7H5NO+ 1 119.0366 -0.81
122.9996 C7H4Cl+ 3 122.9996 -0.39
126.0105 C6H5ClN+ 3 126.0105 0.03
132.0443 C8H6NO+ 1 132.0444 -0.57
133.0522 C8H7NO+ 1 133.0522 -0.2
138.0105 C7H5ClN+ 3 138.0105 -0.01
150.0105 C8H5ClN+ 3 150.0105 -0.31
154.0053 C7H5ClNO+ 1 154.0054 -0.66
156.9601 C7H3Cl2+ 2 156.9606 -3.64
161.0025 C9H4ClN+ 3 161.0027 -1.12
162.0104 C9H5ClN+ 3 162.0105 -0.35
164.9975 C8H4ClNO+ 1 164.9976 -0.42
166.0054 C8H5ClNO+ 1 166.0054 -0.12
167.0136 C8H6ClNO+ 1 167.0132 2.37
168.0211 C8H7ClNO+ 1 168.0211 -0.08
169.9681 C8H4Cl2+ 2 169.9685 -1.97
172.9792 C7H5Cl2N+ 3 172.9794 -0.72
178.0054 C9H5ClNO+ 1 178.0054 0.07
178.0165 C10H7ClO+ 1 178.018 -8.34
179.0132 C9H6ClNO+ 1 179.0132 -0.34
180.0208 C9H7ClNO+ 1 180.0211 -1.59
183.0605 C13H8F+ 1 183.0605 0.34
183.9716 C8H4Cl2N+ 3 183.9715 0.31
184.9794 C8H5Cl2N+ 3 184.9794 0
188.026 C11H7ClN+ 3 188.0262 -0.87
190.0652 C14H8N+ 2 190.0651 0.19
194 C15N+ 1 194.0025 -12.87
194.0365 C10H9ClNO+ 1 194.0367 -1.06
195.9715 C9H4Cl2N+ 3 195.9715 -0.32
196.9794 C9H5Cl2N+ 3 196.9794 0.09
197.9873 C9H6Cl2N+ 3 197.9872 0.35
199.9662 C8H4Cl2NO+ 1 199.9664 -1.39
200.9741 C8H5Cl2NO+ 1 200.9743 -1.06
201.0342 C12H8ClN+ 3 201.034 1.07
208.0559 C14H7FN+ 1 208.0557 1.14
209.0635 C14H8FN+ 1 209.0635 -0.3
210.0713 C14H9FN+ 1 210.0714 -0.27
211.9661 C9H4Cl2NO+ 1 211.9664 -1.59
212.9743 C9H5Cl2NO+ 1 212.9743 0.09
213.982 C9H6Cl2NO+ 1 213.9821 -0.24
217.0214 C13H7ClF+ 1 217.0215 -0.35
218.06 C15H8NO+ 1 218.06 -0.39
219.0244 C12H7ClFN+ 2 219.0246 -0.62
224.0261 C14H7ClN+ 2 224.0262 -0.24
225.0339 C14H8ClN+ 2 225.034 -0.21
226.0418 C14H9ClN+ 1 226.0418 -0.12
228.9692 C15ClN+ 2 228.9714 -9.64
230.9734 C13H5Cl2+ 1 230.9763 -12.26
232.9918 C13H7Cl2+ 2 232.9919 -0.71
236.0508 C15H7FNO+ 1 236.0506 0.89
237.0583 C15H8FNO+ 1 237.0584 -0.44
238.0665 C15H9FNO+ 1 238.0663 0.8
243.0245 C14H7ClFN+ 1 243.0246 -0.37
244.0323 C14H8ClFN+ 1 244.0324 -0.16
245.0402 C14H9ClFN+ 1 245.0402 -0.07
252.0212 C15H7ClNO+ 1 252.0211 0.63
253.029 C15H8ClNO+ 1 253.0289 0.4
254.0369 C15H9ClNO+ 1 254.0367 0.6
255.0235 C15H7ClFN+ 1 255.0246 -3.99
256.0319 C15H8ClFN+ 1 256.0324 -1.81
258.9954 C14H7Cl2N+ 2 258.995 1.51
260.0028 C14H8Cl2N+ 2 260.0028 -0.3
265.9933 C13H7Cl2FN+ 1 265.9934 -0.49
271.0187 C15H7ClFNO+ 1 271.0195 -2.91
272.0272 C15H8ClFNO+ 1 272.0273 -0.36
273.0352 C15H9ClFNO+ 1 273.0351 0.16
279.0016 C14H8Cl2FN+ 1 279.0012 1.24
280.0091 C14H9Cl2FN+ 1 280.0091 0
287.9978 C15H8Cl2NO+ 1 287.9977 0.03
289.9935 C15H7Cl2FN+ 1 289.9934 0.16
308.004 C15H9Cl2FNO+ 1 308.004 -0.06
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
51.0229 18548.9 4
53.0022 17921.5 3
71.0291 74224.9 16
74.015 23733.6 5
75.0229 234997.4 51
79.0179 28314.7 6
83.0291 52284.7 11
90.0337 15376.1 3
91.0417 66694 14
91.0542 4895.4 1
93.0335 10809.3 2
95.0291 98629.9 21
98.9998 12286.9 2
99.0239 15308.1 3
104.0494 5298.4 1
109.0449 28803.4 6
111.0242 38624.6 8
112.0319 12775.6 2
113.0397 420104.1 91
114.034 10087.1 2
115.0416 22613.6 4
118.0287 66771.7 14
119.0365 13943.3 3
122.9996 141611.6 30
126.0105 92981.4 20
132.0443 62195.2 13
133.0522 120156 26
138.0105 64212.2 14
150.0105 240352.4 52
154.0053 47023.8 10
156.9601 7349.3 1
161.0025 21842.1 4
162.0104 911953.3 198
164.9975 16333.1 3
166.0054 190347.7 41
167.0136 11818.9 2
168.0211 421922.2 92
169.9681 10728.2 2
172.9792 14061.6 3
178.0054 70031.6 15
178.0165 154873.8 33
179.0132 20693.2 4
180.0208 41094.1 8
183.0605 43156.9 9
183.9716 159635.1 34
184.9794 253306.1 55
188.026 16599.9 3
190.0652 16925 3
194 31678.1 6
194.0365 7841.4 1
195.9715 70672.6 15
196.9794 4533995 988
197.9873 6699.4 1
199.9662 34421.6 7
200.9741 16628.4 3
201.0342 11399.6 2
208.0559 32508.6 7
209.0635 258394.9 56
210.0713 165715 36
211.9661 18027.8 3
212.9743 146819.2 32
213.982 3948635 861
217.0214 93448.1 20
218.06 7254.6 1
219.0244 79311.7 17
224.0261 21732.9 4
225.0339 194597 42
226.0418 46785.4 10
228.9692 4580003 999
230.9734 21084.1 4
232.9918 12309.2 2
236.0508 12435.3 2
237.0583 530265.2 115
238.0665 75770.1 16
243.0245 32936.5 7
244.0323 750543.7 163
245.0402 1109282 241
252.0212 10974 2
253.029 139918.7 30
254.0369 127120.1 27
255.0235 25953.5 5
256.0319 27006.9 5
258.9954 6780.5 1
260.0028 65790.3 14
265.9933 22462.4 4
271.0187 12481.6 2
272.0272 3083648.8 672
273.0352 76510.6 16
279.0016 27523.5 6
280.0091 269683.9 58
287.9978 229407.4 50
289.9935 8243.2 1
308.004 3354168.8 731
//
