ACCESSION: MSBNK-BAFG-CSL23111018477
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00di-9000000000-d9baf847baf0c5241e9a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.0065 6 24
  38.0146 5.2 20
  39.0221 4.9 19
  49.0054 4.5 18
  50.0141 18.7 75
  51.0213 5.9 23
  57.0121 3.7 14
  59.9982 4.5 18
  61.0057 21 84
  62.0142 31.6 127
  63.0217 20.9 84
  68.0039 4.7 18
  69.0123 8.7 35
  72.9833 17.4 70
  73.0057 47.8 192
  74.014 248.3 999
  75.0097 4.5 18
  75.0213 40.3 162
  76.0163 10.6 42
  81.0125 2.6 10
  84.9822 3.7 14
  85.0055 7.7 30
  86.0132 15.8 63
  87.0213 12.7 51
  88.0171 4 16
  88.029 8.8 35
  89.0369 8.6 34
  96.9828 8 32
  97.0054 10.3 41
  98.0134 90.5 364
  99.0092 12.7 51
  99.0193 21.9 88
  100.017 8.2 32
  100.0285 4.2 16
  108.9819 3.8 15
  109.0055 2.7 10
  110.0127 3.8 15
  111.0224 2.9 11
  114.0326 4.3 17
  115.0391 3.5 14
  122.9991 14.4 57
  155.0261 2.5 10
  161.0372 4.5 18
  179.027 5.5 22
  180.0357 4.6 18
  181.0432 6.4 25
//