ACCESSION: MSBNK-Eawag-EQ00353507
RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3535
CH$NAME: Quinoxyfen
CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H8Cl2FNO
CH$EXACT_MASS: 306.9966975
CH$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 Plus
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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.956 min
MS$FOCUSED_ION: BASE_PEAK 308.0044
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 283474084.27
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0200-5900000000-95bd42bbf156f6edd6e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.57
  53.0022 C3HO+ 1 53.0022 0.47
  69.0136 C4H2F+ 1 69.0135 1.36
  72.984 C3H2Cl+ 1 72.984 0.3
  74.0151 C6H2+ 1 74.0151 0.11
  75.0229 C6H3+ 1 75.0229 0.13
  77.0021 C5HO+ 1 77.0022 -0.69
  88.0308 C7H4+ 1 88.0308 0.29
  89.0386 C7H5+ 1 89.0386 0.16
  95.0292 C6H4F+ 1 95.0292 0.12
  96.984 C5H2Cl+ 1 96.984 0.98
  98.0149 C8H2+ 1 98.0151 -2.4
  99.023 C8H3+ 1 99.0229 0.91
  100.0182 C7H2N+ 1 100.0182 0.37
  108.9842 C6H2Cl+ 1 108.984 1.85
  113.0399 C6H6FO+ 2 113.0397 1.32
  114.0339 C8H4N+ 1 114.0338 0.63
  115.0417 C8H5N+ 1 115.0417 0.61
  116.0497 C8H6N+ 1 116.0495 1.7
  122.9996 C7H4Cl+ 1 122.9996 0.22
  123.995 C6H3ClN+ 1 123.9949 1.13
  125.0152 C7H6Cl+ 1 125.0153 -0.39
  126.0338 C9H4N+ 1 126.0338 -0.33
  127.0417 C9H5N+ 1 127.0417 0.65
  130.0057 C5H5ClNO+ 1 130.0054 2.17
  132.0444 C8H6NO+ 1 132.0444 0.27
  134.9995 C8H4Cl+ 1 134.9996 -1.09
  144.0445 C9H6NO+ 1 144.0444 0.68
  150.0106 C8H5ClN+ 2 150.0105 0.35
  151.0184 C8H6ClN+ 2 151.0183 0.27
  161.0028 C9H4ClN+ 2 161.0027 0.63
  162.0105 C9H5ClN+ 2 162.0105 -0.02
  163.0059 C11HNO+ 1 163.0053 3.66
  163.0542 C13H7+ 1 163.0542 -0.34
  168.0211 C8H7ClNO+ 1 168.0211 0.31
  169.9686 C8H4Cl2+ 1 169.9685 0.93
  179.0133 C9H6ClNO+ 1 179.0132 0.36
  180.0214 C9H7ClNO+ 1 180.0211 1.65
  181.0447 C13H6F+ 1 181.0448 -0.35
  183.0611 C13H8F+ 1 183.0605 3.27
  184.9795 C8H5Cl2N+ 2 184.9794 0.84
  190.065 C14H8N+ 1 190.0651 -0.92
  195.9718 C9H4Cl2N+ 3 195.9715 1.63
  208.0558 C14H7FN+ 1 208.0557 0.3
  209.0638 C14H8FN+ 1 209.0635 1.13
  213.9822 C9H6Cl2NO+ 1 213.9821 0.71
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.023 426231.8 19
  53.0022 889993.5 40
  69.0136 512108.5 23
  72.984 778699.8 35
  74.0151 8861752 401
  75.0229 22059254 999
  77.0021 1265521.1 57
  88.0308 532439.9 24
  89.0386 1772529.8 80
  95.0292 1561544.9 70
  96.984 381879.4 17
  98.0149 245159.8 11
  99.023 2520266.5 114
  100.0182 755461.9 34
  108.9842 580600.1 26
  113.0399 1585602.4 71
  114.0339 1994241.6 90
  115.0417 4787342.5 216
  116.0497 350981.8 15
  122.9996 9055168 410
  123.995 295043.5 13
  125.0152 387121 17
  126.0338 1884699.8 85
  127.0417 6583500.5 298
  130.0057 502927.5 22
  132.0444 477124.2 21
  134.9995 814013.7 36
  144.0445 1025751.3 46
  150.0106 2802674.8 126
  151.0184 3717873.8 168
  161.0028 497248.7 22
  162.0105 21221200 961
  163.0059 1708875.5 77
  163.0542 558937 25
  168.0211 966100.4 43
  169.9686 1343632.5 60
  179.0133 1136404.8 51
  180.0214 253075.7 11
  181.0447 1268547.1 57
  183.0611 897498.2 40
  184.9795 1327554.2 60
  190.065 832192 37
  195.9718 257902.4 11
  208.0558 2220423 100
  209.0638 881370.4 39
  213.9822 898662 40
//
