ACCESSION: MSBNK-BAFG-CSL23111018823
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-01ot-9200000000-e894e0b0b026eeb74e7d
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  30.9975 4.8 46
  33.013 3.4 33
  35.9993 1.7 16
  37.0069 8.7 84
  38.0146 6.7 65
  39.0228 18.7 181
  42.9987 1.9 18
  46.9744 102.9 999
  49.0069 5.3 51
  50.0149 26.2 254
  51.0222 31.4 304
  52.9841 1.9 18
  57.0128 38.8 376
  59.0284 1.6 15
  59.9982 4.4 42
  61.0063 16.5 160
  62.0144 28.7 278
  63.0224 36.8 357
  65.0383 3.9 37
  68.0044 1.7 16
  69.0126 1.5 14
  73.0066 9.1 88
  74.0141 51.6 500
  75.0219 16 155
  76.03 2.8 27
  77.038 6.8 66
  81.0123 6.4 62
  83.0283 22.6 219
  83.9984 2.7 26
  85.0063 10.4 100
  86.0137 18.9 183
  87.0215 15 145
  88.0301 1.3 12
  89.0373 11.4 110
  94.0194 1.6 15
  96.0374 1.1 10
  97.0061 3.8 36
  98.0141 25.1 243
  99.0214 5.1 49
  100.0297 1.1 10
  102.0449 1.4 13
  105.0123 2.6 25
  107.028 6.4 62
  109.0059 5.7 55
  109.0438 1.2 11
  110.0138 10.9 105
  111.0227 5.3 51
  113.0381 4.5 43
  115.0535 2 19
  120.0361 1.1 10
  121.0045 1.6 15
  122.0142 9.5 92
  123.0209 2.5 24
  124.0314 1.1 10
  125.0363 1.1 10
  126.0463 1.1 10
  131.0282 2.9 28
  133.0433 2.2 21
  134.0137 1.9 18
  137.0369 5.8 56
  139.0517 2 19
  149.0365 1.6 15
  150.045 6.5 63
  151.0516 1.2 11
  155.0299 2.4 23
  157.0426 2.9 28
  161.0378 11.8 114
  162.0446 9.8 95
  163.0531 17.1 166
  168.0357 2.5 24
  179.0283 6.2 60
  180.0371 5.2 50
  181.0437 11.2 108
  199.0345 2.2 21
//