ACCESSION: MSBNK-Athens_Univ-AU254704
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.790 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$FOCUSED_ION: BASE_PEAK 308.0038
MS$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: splash10-01ot-0893000000-33233ea31a3aac09598f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9986 C7H4Cl+ 3 122.9996 -8.23
124.9955 C7H4[37]Cl+ 1 124.9972 -13.58
150.0094 C8H5ClN+ 3 150.0105 -7.24
151.0142 C7[13]CH5ClN+ 1 151.0144 -1.27
152.0062 C8H5[37]ClN+ 1 152.0081 -12.54
162.0094 C9H5ClN+ 3 162.0105 -7.03
163.0127 C8[13]CH5ClN+ 1 163.0144 -10.51
164.0064 C9H5[37]ClN+ 1 164.0081 -10.36
166.0037 C8H5ClNO+ 1 166.0054 -10.37
168.0197 C8H7ClNO+ 1 168.0211 -7.88
169.9678 C8H4Cl2+ 2 169.9685 -3.83
170.0171 C8H7[37]ClNO+ 1 170.0187 -9.24
178.0147 C10H7ClO+ 1 178.018 -18.34
179.0121 C9H6ClNO+ 2 179.0132 -6.15
180.0159 C10H7[37]ClO+ 1 180.0156 1.74
183.0587 C13H8F+ 1 183.0605 -9.81
183.9706 C11HClO+ 3 183.971 -2.67
184.978 C8H5Cl2N+ 3 184.9794 -7.19
185.9678 C11H[37]ClO+ 1 185.9686 -4.3
186.9755 C8H5Cl[37]ClN+ 1 186.977 -7.68
190.064 C14H8N+ 2 190.0651 -5.87
195.9703 C12HClO+ 3 195.971 -3.78
196.9786 C9H5Cl2N+ 3 196.9794 -3.76
197.9816 C8[13]CH5Cl2N+ 1 197.9833 -8.25
198.9757 C9H5Cl[37]ClN+ 1 198.977 -6.44
199.9789 C9H6Cl2O+ 2 199.979 -0.68
208.0543 C14H7FN+ 1 208.0557 -6.71
209.0626 C14H8FN+ 1 209.0635 -4.52
210.0697 C14H9FN+ 1 210.0714 -7.92
212.9732 C9H5Cl2NO+ 2 212.9743 -5.05
213.9815 C9H6Cl2NO+ 2 213.9821 -2.56
214.9845 C8[13]CH6Cl2NO+ 1 214.986 -6.94
215.9787 C9H6Cl[37]ClNO+ 1 215.9797 -4.82
216.9815 C15H2Cl+ 3 216.984 -11.39
217.0204 C13H7ClF+ 1 217.0215 -4.76
219.0227 C15H4FO+ 2 219.0241 -6.33
225.033 C14H8ClN+ 2 225.034 -4.43
226.04 C14H9ClN+ 1 226.0418 -8.14
227.0299 C14H8[37]ClN+ 1 227.0316 -7.34
228.9687 C15ClN+ 2 228.9714 -11.68
229.9719 C14[13]CClN+ 1 229.9753 -14.92
230.9659 C15[37]ClN+ 1 230.969 -13.39
231.9691 C15HClO+ 3 231.971 -8.44
237.0578 C15H8FNO+ 1 237.0584 -2.64
238.0633 C15H9FNO+ 1 238.0663 -12.37
243.0242 C14H7ClFN+ 1 243.0246 -1.54
244.0319 C14H8ClFN+ 1 244.0324 -2.1
245.0396 C14H9ClFN+ 1 245.0402 -2.58
246.0398 C13[13]CH9ClFN+ 1 246.0441 -17.49
247.0367 C14H9[37]ClFN+ 1 247.0378 -4.55
253.0281 C15H8ClNO+ 1 253.0289 -3.07
254.035 C15H9ClNO+ 1 254.0367 -6.62
255.0253 C15H8[37]ClNO+ 1 255.0265 -4.61
256.032 C15H9[37]ClNO+ 1 256.0343 -8.91
260.0028 C14H8Cl2N+ 2 260.0028 -0.24
272.0272 C15H8ClFNO+ 1 272.0273 -0.23
273.0307 C14[13]CH8ClFNO+ 1 273.0312 -1.72
274.0241 C15H8[37]ClFNO+ 1 274.0249 -2.82
280.009 C14H9Cl2FN+ 1 280.0091 -0.15
281.0104 C13[13]CH9Cl2FN+ 1 281.013 -8.96
282.0059 C14H9Cl[37]ClFN+ 1 282.0067 -2.56
287.997 C15H8Cl2NO+ 1 287.9977 -2.63
289.9948 C15H8Cl[37]ClNO+ 1 289.9953 -1.8
308.004 C15H9Cl2FNO+ 1 308.004 0.06
309.0071 C14[13]CH9Cl2FNO+ 1 309.0079 -2.62
310.0012 C15H9Cl[37]ClFNO+ 1 310.0016 -1.09
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
122.9986 19264 23
124.9955 4568 5
150.0094 73504 89
151.0142 9200 11
152.0062 16172 19
162.0094 192348 234
163.0127 16800 20
164.0064 34392 41
166.0037 4688 5
168.0197 22460 27
169.9678 5096 6
170.0171 4948 6
178.0147 15340 18
179.0121 8640 10
180.0159 6472 7
183.0587 8228 10
183.9706 14184 17
184.978 31444 38
185.9678 6892 8
186.9755 17904 21
190.064 4344 5
195.9703 7892 9
196.9786 819808 999
197.9816 66732 81
198.9757 461584 562
199.9789 22180 27
208.0543 7504 9
209.0626 34180 41
210.0697 27052 32
212.9732 16196 19
213.9815 481156 586
214.9845 40704 49
215.9787 239240 291
216.9815 14340 17
217.0204 11576 14
219.0227 10952 13
225.033 21384 26
226.04 7900 9
227.0299 4456 5
228.9687 170800 208
229.9719 15400 18
230.9659 88588 107
231.9691 5608 6
237.0578 68984 84
238.0633 21300 25
243.0242 6140 7
244.0319 76248 92
245.0396 136376 166
246.0398 19040 23
247.0367 28384 34
253.0281 14628 17
254.035 12696 15
255.0253 6768 8
256.032 6144 7
260.0028 6180 7
272.0272 324980 396
273.0307 57092 69
274.0241 69176 84
280.009 24716 30
281.0104 4612 5
282.0059 15176 18
287.997 16148 19
289.9948 12828 15
308.004 446052 543
309.0071 74996 91
310.0012 257500 313
//
