ACCESSION: MSBNK-BAFG-CSL23111018828
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-014i-1910000000-b8b726f07601a7a46d40
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  46.9743 47.9 30
  63.0055 21.8 14
  65.0379 21.3 13
  77.0379 110.8 71
  79.0533 20.2 13
  80.9959 81.3 52
  91.0534 152.1 98
  103.0534 39.1 25
  105.069 77.1 49
  109.0441 150.5 97
  115.0535 66.9 43
  123.0053 109.3 70
  125.0211 238.5 153
  127.0529 19.3 12
  139.0529 32.3 20
  141.0687 23.5 15
  143.0113 41 26
  149.0209 92 59
  151.0398 195.5 126
  152.0612 207.1 133
  153.0695 20.1 12
  157.0274 296.4 191
  159.0595 19.7 12
  163.0535 29.1 18
  164.0614 141.7 91
  165.0695 1549.9 999
  166.0766 27.5 17
  169.0463 18.2 11
  170.0519 52.3 33
  171.0428 25.7 16
  178.0767 69.4 44
  179.0845 26.5 17
  181.0277 21.8 14
  183.06 213.5 137
  184.0666 31.8 20
  185.0751 124.8 80
  199.0366 65.8 42
  217.0271 76.1 49
  219.0433 470.2 303
  227.0683 28.6 18
  231.0432 24 15
//