ACCESSION: MSBNK-BAFG-CSL23111018825
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 40 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$NAME: Flusilazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₆H₁₅F₂N₃Si
CH$EXACT_MASS: 315.1003
CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
CH$LINK: CAS 85509-19-9
CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 12.729 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076
MS$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$SPLASH: splash10-014i-0920000000-0ced45e000636cd80c52
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  46.9742 20.8 10
  77.0379 73.5 37
  80.9959 125.6 63
  91.0533 75 38
  103.053 38.7 19
  105.0688 87.1 44
  109.044 69.7 35
  115.0528 39.6 20
  123.0049 38 19
  125.0208 214.8 108
  141.0688 45.1 22
  143.0112 50.9 25
  149.0206 64.3 32
  151.0373 287.8 145
  152.061 121.3 61
  153.069 28 14
  157.0273 386.1 195
  164.0613 70.3 35
  165.0695 1971.5 999
  166.0775 132.8 67
  169.0463 37.1 18
  170.0521 22.9 11
  171.0428 89.6 45
  178.0767 54.3 27
  179.0843 47.6 24
  181.0274 22.1 11
  183.0596 149.5 75
  184.0669 20.6 10
  185.0755 265.4 134
  199.0368 81.8 41
  217.028 52.3 26
  219.0436 701.7 355
  227.0684 95.6 48
  231.0436 36.1 18
  232.0515 31.3 15
  247.0749 91.1 46
//