ACCESSION: MSBNK-BAFG-CSL23111018473
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00di-9200000000-aa9283dad2bb1ddd4b97
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  37.0064 3.4 12
  38.0148 3.9 14
  39.0223 4.3 16
  49.007 2.9 10
  50.0144 11.9 45
  51.0219 7.6 28
  57.0122 2.8 10
  59.9984 4.1 15
  61.0058 16.4 62
  62.014 31.6 119
  63.0216 25.3 95
  68.0052 3.1 11
  69.0125 11.6 43
  72.9834 27.3 103
  73.0054 36.7 138
  74.0141 264 999
  75.0216 84.2 318
  76.0172 16.7 63
  84.9824 5.8 21
  85.0059 4.7 17
  86.0138 10.5 39
  87.0217 15 56
  88.0175 5 18
  88.0292 19.6 74
  89.0372 23 87
  96.9828 12.9 48
  97.0055 6.1 23
  98.0138 91.5 346
  99.021 74.4 281
  100.017 24.8 93
  100.028 8.6 32
  107.0281 2.8 10
  108.9826 11.9 45
  111.9937 4.5 17
  114.0315 12.9 48
  115.0399 13.7 51
  116.0472 2.6 9
  122.999 38.4 145
  124.0137 2.8 10
  126.0318 3.7 14
  127.04 14.2 53
  135.0007 4.1 15
  155.028 3.1 11
  157.0441 2.7 10
  161.0365 8.4 31
  162.0453 3.2 12
  163.0527 5.4 20
  179.0285 5.4 20
  180.0355 8.2 31
  181.044 22.6 85
  182.0392 3.3 12
  188.048 6.4 24
  206.0374 4.6 17
  208.054 3.2 12
//