ACCESSION: MSBNK-BAFG-CSL23111018476
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00fs-9700000000-12164ebfc599125913d6
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  39.0226 2.6 10
  50.0145 7.1 28
  51.0224 8.4 33
  61.0056 8.2 32
  62.0139 18.6 74
  63.022 19.6 78
  69.0125 13.7 54
  72.9832 30.3 121
  73.0059 23.8 95
  74.0142 249.8 999
  75.0221 172.6 690
  76.0168 12.7 50
  76.03 2.7 10
  84.9832 4.8 19
  86.0138 5.3 21
  87.0214 15.6 62
  88.017 4.6 18
  88.0291 28.1 112
  89.0371 33.3 133
  95.0275 9.1 36
  96.9828 14.6 58
  97.0061 3 11
  98.0139 60.4 241
  99.0216 145.4 581
  100.0174 50 199
  107.0275 2.7 10
  108.9821 25.9 103
  110.9981 6.7 26
  111.9934 15.9 63
  114.0322 31.4 125
  115.0402 56.6 226
  116.0476 10.3 41
  122.9988 108.7 434
  123.9938 2.7 10
  124.0101 10.9 43
  126.0324 27 107
  127.0405 64.8 259
  133.0437 3.6 14
  133.9904 3.2 12
  134.9984 30.5 121
  144.9605 3.2 12
  150.0101 20.8 83
  151.0167 14.8 59
  154.0392 11 43
  155.0275 3 11
  156.9599 3.9 15
  157.0434 6.2 24
  158.0393 4 15
  161.0023 5.6 22
  161.0369 8.5 33
  162.0093 53.2 212
  162.0413 3.8 15
  163.0042 8.7 34
  163.0523 14.2 56
  164.0486 4.7 18
  169.9679 4.7 18
  179.0296 2.8 11
  180.0379 6.9 27
  181.0439 51.3 205
  182.0477 14.4 57
  183.0615 4.7 18
  184.9803 3.1 12
  188.049 14.3 57
  189.0539 4.4 17
  190.0632 7.2 28
  206.0379 7 27
  207.0477 5.3 21
  208.0546 29.1 116
//