ACCESSION: MSBNK-BAFG-CSL23111018482
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Quinoxyfen
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₅H₈Cl₂FNO
CH$EXACT_MASS: 306.9967
CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F
CH$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: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.195 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03di-2910000000-3825f864c5f2e760d961
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  69.012 5.8 10
  72.9825 7.9 14
  73.0061 9 16
  74.0139 94 170
  75.0218 172.8 312
  88.0298 10.6 19
  89.037 14.2 25
  95.0282 64.2 116
  98.0134 10.3 18
  99.0215 51.9 93
  100.0168 12.9 23
  108.9823 8.1 14
  111.9933 9 16
  114.0321 27.3 49
  115.0404 60.5 109
  116.047 6 10
  122.9982 123.2 223
  123.0294 10.9 19
  124.0044 15.2 27
  126.0321 41.8 75
  127.0403 81.2 147
  134.998 43.5 78
  144.9598 9.2 16
  150.0091 109.9 199
  151.017 67.5 122
  154.039 21.6 39
  156.9602 7 12
  157.9674 8.9 16
  161.0013 14.8 26
  162.0096 551.6 999
  163.0044 19 34
  163.0518 9.1 16
  169.966 31.8 57
  171.9717 8.6 15
  178.0048 7.9 14
  179.0113 40.7 73
  181.0429 22.5 40
  182.0508 21.9 39
  183.0583 29 52
  184.9784 52.8 95
  188.0488 7.7 13
  189.0566 8.1 14
  190.0635 24.1 43
  195.9722 9 16
  196.9785 54.9 99
  208.0552 55.4 100
  209.0627 37.9 68
  210.0697 7.9 14
  213.9818 92.9 168
  217.0214 8.5 15
  225.0339 5.8 10
  237.0579 39.1 70
  243.0237 9 16
  244.0341 6.8 12
  272.0284 10.2 18
//