ACCESSION: MSBNK-BAFG-CSL23111018472
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-00di-9000000000-59e8fd433821166e0994
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  37.0066 6.3 25
  38.0143 5.4 22
  39.0222 4.1 16
  49.0061 7.2 29
  50.0144 21 85
  51.0219 6 24
  57.0124 3.4 13
  59.9974 6.3 25
  61.0059 28.3 115
  62.0139 34.8 141
  63.0217 19.4 79
  68.0043 5.3 21
  69.0122 6.4 26
  72.9843 14 57
  73.0056 58 236
  74.014 245 999
  75.0097 5.2 21
  75.0214 30.3 123
  76.0174 7.3 29
  81.0122 3.4 13
  84.982 2.9 11
  85.0054 10.7 43
  86.0137 16.5 67
  87.0215 13.5 55
  88.0173 3.6 14
  88.0295 5.6 22
  89.0373 6.3 25
  96.9824 4.7 19
  97.006 13.3 54
  98.0134 81.3 331
  99.0085 15.5 63
  99.0215 12.1 49
  100.0159 8.9 36
  108.983 2.5 10
  109.0045 3.1 12
  110.0127 5.2 21
  114.0329 2.7 11
  122.0152 2.5 10
  123.0051 7.7 31
  161.0372 3 12
  179.028 4.9 19
  180.0355 2.5 10
  181.0426 3.3 13
//