ACCESSION: MSBNK-BAFG-CSL23111018471
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-01ot-0960000000-0611a5f908e7ebd6f00b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  74.0136 24.6 21
  75.0217 80.1 70
  95.0278 141.6 125
  114.0319 12.6 11
  115.04 22.1 19
  122.9988 56.9 50
  123.0325 38.1 33
  127.0404 11.7 10
  150.0088 145.5 128
  151.0167 21.2 18
  162.0095 589.6 522
  169.9671 19.2 17
  179.0119 37.6 33
  183.0592 23.4 20
  183.9704 16.3 14
  184.9783 88.4 78
  190.0638 15.3 13
  195.9689 14.1 12
  196.9786 1127.9 999
  208.0547 24.2 21
  209.0618 69.6 61
  210.07 48.3 42
  212.9748 12.1 10
  213.9814 727.2 644
  217.0195 18.9 16
  225.0334 42.8 37
  237.0583 146.3 129
  238.0648 15.3 13
  243.0243 17.5 15
  244.0317 86.5 76
  245.0395 121.1 107
  253.0285 28.5 25
  254.0357 14.6 12
  272.0271 284.9 252
  280.0084 17.2 15
  287.9956 16.1 14
  308.0042 146.4 129
//