ACCESSION: MSBNK-BAFG-CSL23111018484
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00b9-6900000000-e62da8d5c2e9745ada05
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  50.014 3 13
  51.0217 5.7 26
  61.0059 5.2 24
  62.0139 11.8 54
  63.0219 12.9 59
  69.0125 10.8 49
  72.983 19.4 89
  73.0057 16.3 75
  74.0142 202.4 936
  75.0221 216 999
  76.0172 8.3 38
  76.0287 2.8 12
  83.0271 3.3 15
  84.9824 3.5 16
  86.0134 3.1 14
  87.0213 12.4 57
  88.017 2.9 13
  88.0294 22.8 105
  89.0373 30.6 141
  95.028 20.9 96
  96.9825 12 55
  98.0138 37.4 172
  99.0219 150 693
  100.0187 44.2 204
  107.0263 2.6 12
  108.9822 23.1 106
  110.9983 7.2 33
  111.9939 16.2 74
  114.0328 41.2 190
  115.0407 80.4 371
  116.048 13.2 61
  122.999 154.8 715
  124.0072 20.3 93
  126.0329 51.1 236
  127.041 101.7 470
  133.0424 3.1 14
  133.9903 5.3 24
  134.9982 55.4 256
  144.043 6 27
  144.9587 9 41
  150.0101 46.9 216
  151.0177 36.9 170
  154.0382 23.3 107
  156.9592 5 23
  157.0437 5.6 25
  157.9691 4.2 19
  158.0382 2.4 11
  161.0023 9.9 45
  161.0369 5.5 25
  162.0097 172 795
  162.0434 2.7 12
  163.0051 19.5 90
  163.0535 18.8 86
  164.0507 5.6 25
  169.9681 16.4 75
  172.9656 3 13
  178.0051 3.6 16
  179.0131 8.7 40
  180.0374 2.9 13
  181.0448 50.7 234
  182.05 19.8 91
  183.059 13 60
  184.9805 11 50
  188.0493 17.4 80
  189.0561 7.1 32
  190.0644 13.7 63
  195.9701 2.7 12
  196.9794 3.5 16
  206.0416 3.8 17
  207.0475 5.4 24
  208.0544 54.8 253
  209.0627 11.9 55
  213.982 5.3 24
  217.0173 2.3 10
  237.0587 4.3 19
  243.024 2.3 10
//