ACCESSION: MSBNK-BAFG-CSL23111018829
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-1900000000-5d1e8efa06ffdb41159c
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  46.9744 76.9 82
  63.0055 13.5 14
  65.0382 42.7 45
  77.0379 130.7 139
  79.0534 19.9 21
  80.9959 44.7 47
  83.0282 29.8 31
  89.0376 20.5 21
  91.0535 139.6 149
  99.0051 15.2 16
  103.0535 41.9 44
  105.0694 41.3 44
  109.0441 206.6 220
  115.0532 80.9 86
  123.0055 138 147
  125.0212 120.6 128
  127.053 25.6 27
  128.061 11.6 12
  133.0435 14.6 15
  139.0531 59.7 63
  143.0116 23.2 24
  149.0208 63.6 67
  150.045 28.7 30
  151.0518 134 143
  152.0614 203.8 217
  157.0279 109.1 116
  159.0599 17.7 18
  163.0538 70.9 75
  164.0616 166.5 177
  165.0698 935.1 999
  167.0119 12.9 13
  170.052 80.3 85
  173.0203 12.1 12
  178.0767 53.4 57
  181.0296 11.8 12
  182.05 9.5 10
  183.0601 249.4 266
  184.0675 21.7 23
  185.0757 28 29
  199.0371 28.9 30
  217.0278 61.9 66
  219.0432 125.9 134
//