ACCESSION: MSBNK-BAFG-CSL23111018478
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-06r2-0796000000-0787ebec934a276b1be5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  75.0218 26 18
  95.0279 64.9 45
  122.9981 18.7 12
  123.0342 18.8 13
  150.0092 123.2 85
  162.0093 180.6 125
  183.9702 20.3 14
  184.9782 36.2 25
  196.9788 1330.1 923
  209.0623 34.5 23
  210.0702 24.9 17
  212.9735 20.3 14
  213.9816 604.1 419
  217.0209 14.7 10
  225.0328 32 22
  237.0578 95.1 66
  238.065 15.9 11
  244.032 144.8 100
  245.0401 209.8 145
  253.0287 26.8 18
  254.0363 22.5 15
  272.0276 718.2 498
  280.0093 77.2 53
  287.9975 53.7 37
  308.0051 1438.7 999
//