ACCESSION: MSBNK-BAFG-CSL23111018475
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-03di-1930000000-9ca7f5fedbd9e35401a6
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  74.0138 52.5 68
  75.0219 137.1 179
  89.0373 8.4 11
  95.0279 105.2 137
  99.0216 16 20
  114.0321 21.5 28
  115.0403 41.8 54
  122.9986 88.5 116
  123.0322 19.4 25
  126.0326 21.5 28
  127.0402 45.2 59
  134.9982 17.5 22
  150.0091 123.7 162
  151.0168 54 70
  154.039 13.8 18
  161.0011 14.9 19
  162.0096 761.8 999
  163.0057 8.7 11
  169.9672 35.7 46
  171.9692 10.5 13
  178.0051 12.2 15
  179.0118 59.2 77
  181.0433 9.6 12
  182.0522 16.5 21
  183.0592 34 44
  183.9725 8.7 11
  184.9786 84.4 110
  190.0641 28.9 37
  195.9704 12.7 16
  196.9784 315 413
  208.0549 50.4 66
  209.0626 58.9 77
  210.0701 25.3 33
  213.9816 327.2 429
  217.0204 13.5 17
  225.0338 18.7 24
  237.0581 84.6 110
  243.0232 17.4 22
  244.0319 27.1 35
  245.0384 24.1 31
  253.029 9.5 12
  272.0277 49.6 65
//