ACCESSION: MSBNK-Athens_Univ-AU254705
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2547
CH$NAME: Quinoxyfen
CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H8Cl2FNO
CH$EXACT_MASS: 306.9966975
CH$SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)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$LINK: CHEMSPIDER
2635909
CH$LINK: COMPTOX
DTXSID2034881
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.838 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 308.0036
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03dj-0960000000-732586107207cdcb3385
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0332 C8H4N+ 2 114.0338 -5.5
115.0408 C8H5N+ 2 115.0417 -7.76
122.9986 C7H4Cl+ 3 122.9996 -8.17
124.9958 C7H4[37]Cl+ 1 124.9972 -11.33
126.0328 C9H4N+ 2 126.0338 -8.45
127.0405 C9H5N+ 2 127.0417 -8.67
150.0093 C8H5ClN+ 3 150.0105 -8.23
151.0167 C8H6ClN+ 3 151.0183 -11
152.0062 C8H5[37]ClN+ 1 152.0081 -12.51
153.0128 C8H6[37]ClN+ 1 153.0159 -20.65
154.0386 C11H6O+ 2 154.0413 -17.81
156.9591 C7H3Cl2+ 2 156.9606 -9.83
161.0013 C12HO+ 3 161.0022 -5.43
162.0093 C9H5ClN+ 3 162.0105 -7.28
163.0125 C8[13]CH5ClN+ 1 163.0144 -11.49
164.0063 C9H5[37]ClN+ 1 164.0081 -10.72
165.0086 C9H6ClO+ 2 165.0102 -9.61
168.0197 C8H7ClNO+ 1 168.0211 -7.97
169.9672 C8H4Cl2+ 2 169.9685 -7.59
170.0174 C8H7[37]ClNO+ 1 170.0187 -7.36
171.9651 C8H4Cl[37]Cl+ 1 171.9661 -5.5
178.0148 C10H7ClO+ 1 178.018 -18.11
179.0124 C9H6ClNO+ 2 179.0132 -4.94
180.0185 C9H7ClNO+ 1 180.0211 -14.22
181.0093 C9H6[37]ClNO+ 1 181.0108 -8.62
182.0515 C13H7F+ 1 182.0526 -6.42
183.0593 C13H8F+ 1 183.0605 -6.29
183.9703 C8H4Cl2N+ 3 183.9715 -6.5
184.9781 C8H5Cl2N+ 3 184.9794 -6.94
185.9677 C8H4Cl[37]ClN+ 1 185.9691 -7.55
185.9823 C7[13]CH5Cl2N+ 1 185.9833 -4.99
186.9753 C8H5Cl[37]ClN+ 1 186.977 -8.96
190.0637 C14H8N+ 2 190.0651 -7.36
191.0697 C14H9N+ 1 191.073 -17.16
195.9704 C12HClO+ 3 195.971 -3.24
196.9785 C9H5Cl2N+ 3 196.9794 -4.11
197.9818 C8[13]CH5Cl2N+ 1 197.9833 -7.29
198.9755 C9H5Cl[37]ClN+ 1 198.977 -7.53
199.979 C9H6Cl2O+ 2 199.979 -0.27
208.0547 C14H7FN+ 1 208.0557 -4.73
209.0622 C14H8FN+ 1 209.0635 -6.4
210.0693 C14H9FN+ 1 210.0714 -9.95
211.0738 C13[13]CH9FN+ 1 211.0753 -6.92
212.9732 C9H5Cl2NO+ 2 212.9743 -5.12
213.9814 C9H6Cl2NO+ 2 213.9821 -3.41
214.9841 C8[13]CH6Cl2NO+ 1 214.986 -8.96
215.9784 C9H6Cl[37]ClNO+ 1 215.9797 -6.09
216.9815 C15H2Cl+ 3 216.984 -11.41
217.0209 C13H7ClF+ 1 217.0215 -2.63
219.0222 C15H4FO+ 2 219.0241 -8.7
224.0251 C14H7ClN+ 2 224.0262 -4.77
225.033 C14H8ClN+ 2 225.034 -4.34
226.0385 C14H9ClN+ 1 226.0418 -14.6
227.0306 C14H8[37]ClN+ 1 227.0316 -4.27
228.9684 C15ClN+ 2 228.9714 -12.8
229.9716 C14[13]CClN+ 1 229.9753 -16.22
230.9652 C9H4Cl2FNO+ 3 230.9648 1.42
231.9681 C8[13]CH4Cl2FNO+ 1 231.9688 -2.76
237.0578 C15H8FNO+ 1 237.0584 -2.51
238.0625 C14[13]CH8FNO+ 1 238.0623 0.75
243.0234 C14H7ClFN+ 1 243.0246 -4.57
244.0316 C14H8ClFN+ 1 244.0324 -3.35
245.039 C14H9ClFN+ 1 245.0402 -4.89
246.0315 C14H8[37]ClFN+ 1 246.03 6.22
247.0359 C14H9[37]ClFN+ 1 247.0378 -7.55
253.0281 C15H8ClNO+ 1 253.0289 -3.01
254.0346 C15H9ClNO+ 1 254.0367 -8.46
255.0245 C15H8[37]ClNO+ 1 255.0265 -7.92
256.0316 C15H9[37]ClNO+ 1 256.0343 -10.55
272.0268 C15H8ClFNO+ 1 272.0273 -1.8
273.0304 C14[13]CH8ClFNO+ 1 273.0312 -2.82
274.0229 C15H8[37]ClFNO+ 1 274.0249 -7.2
280.0071 C14H9Cl2FN+ 1 280.0091 -6.91
287.9979 C15H8Cl2NO+ 1 287.9977 0.67
308.0034 C15H9Cl2FNO+ 1 308.004 -1.85
309.007 C14[13]CH9Cl2FNO+ 1 309.0079 -2.77
310.001 C15H9Cl[37]ClFNO+ 1 310.0016 -1.87
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
114.0332 3860 6
115.0408 5464 9
122.9986 36772 61
124.9958 9560 15
126.0328 3668 6
127.0405 13200 22
150.0093 63956 106
151.0167 21964 36
152.0062 14216 23
153.0128 4940 8
154.0386 5548 9
156.9591 3276 5
161.0013 7588 12
162.0093 598260 999
163.0125 40640 67
164.0063 109208 182
165.0086 6216 10
168.0197 17536 29
169.9672 13432 22
170.0174 3684 6
171.9651 9120 15
178.0148 11888 19
179.0124 29296 48
180.0185 12284 20
181.0093 5904 9
182.0515 3992 6
183.0593 18828 31
183.9703 8296 13
184.9781 54544 91
185.9677 4752 7
185.9823 5760 9
186.9753 31252 52
190.0637 13044 21
191.0697 3496 5
195.9704 5668 9
196.9785 393836 657
197.9818 36808 61
198.9755 206056 344
199.979 11600 19
208.0547 17100 28
209.0622 47724 79
210.0693 32152 53
211.0738 3952 6
212.9732 4984 8
213.9814 362224 604
214.9841 34916 58
215.9784 200212 334
216.9815 11876 19
217.0209 10468 17
219.0222 7572 12
224.0251 3592 5
225.033 21572 36
226.0385 5796 9
227.0306 4772 7
228.9684 93880 156
229.9716 9964 16
230.9652 54516 91
231.9681 3328 5
237.0578 70620 117
238.0625 16716 27
243.0234 9424 15
244.0316 35904 59
245.039 51428 85
246.0315 8200 13
247.0359 12468 20
253.0281 9836 16
254.0346 5816 9
255.0245 4440 7
256.0316 3200 5
272.0268 75168 125
273.0304 14848 24
274.0229 18320 30
280.0071 3296 5
287.9979 3596 6
308.0034 19280 32
309.007 3180 5
310.001 12480 20
//
