ACCESSION: MSBNK-BAFG-CSL23111018479
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-03mi-4900000000-cd28e4af276a01e85ca2
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  51.022 4 11
  62.0142 6.5 19
  63.0219 8.8 25
  69.0118 9 26
  72.9829 14.3 42
  73.0054 10.6 31
  74.0141 142.5 419
  75.0219 208.2 613
  76.0172 5.4 15
  83.0276 3.4 10
  87.0217 7.7 22
  88.0295 15 44
  89.037 21 61
  95.0278 39.1 115
  96.983 6.9 20
  98.0138 20.1 59
  99.0214 104.9 308
  100.0173 29.4 86
  108.9827 16.8 49
  110.9987 5.6 16
  111.9933 12.3 36
  114.0323 35.2 103
  115.0403 73.2 215
  116.0488 8.1 23
  122.9987 141.1 415
  123.0298 3.9 11
  124.0069 18.2 53
  126.0327 54.6 160
  127.0403 101.9 300
  133.9904 7 20
  134.9981 60.6 178
  144.0449 4.9 14
  144.9591 9.7 28
  150.0093 78.9 232
  151.0169 60.9 179
  154.0384 23.9 70
  156.9592 5.6 16
  157.0446 3.6 10
  157.9679 9 26
  161.0015 11.6 34
  162.0095 339.2 999
  163.0047 19.7 58
  163.0533 15.9 46
  164.0487 5.5 16
  169.9671 24.5 72
  171.9705 4.1 12
  172.964 5.3 15
  178.0059 6.7 19
  179.0129 21.5 63
  181.0431 37.3 109
  182.0504 22.5 66
  183.0583 21.6 63
  184.9769 23 67
  188.0497 13.7 40
  189.0554 8.9 26
  190.0651 18 53
  195.971 6.1 17
  196.979 10.7 31
  207.0479 4.4 12
  208.0552 62.2 183
  209.0626 23.7 69
  213.9813 23 67
  217.0183 4.1 12
  237.0563 18.4 54
  243.0232 5.3 15
//