ACCESSION: MSBNK-BAFG-CSL23111018826
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-03ea-8900000000-a86f4e62f00aae1a6780
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  37.0069 4 24
  38.0144 3.2 19
  39.0225 20.1 124
  42.9993 2.1 13
  46.9745 133.3 826
  49.0068 1.7 10
  50.0148 15.5 96
  51.0226 50.4 312
  52.9839 2 12
  57.0127 36 223
  59.0281 6.7 41
  59.9986 2.6 16
  61.0067 9.3 57
  62.0144 16.8 104
  63.0057 1.6 9
  63.0221 43 266
  65.0379 21.1 130
  72.9895 3.6 22
  73.0061 2.6 16
  74.0141 29.1 180
  75.0219 32.8 203
  76.0297 8.4 52
  77.0379 51.2 317
  78.045 3.2 19
  80.996 8.1 50
  81.0122 5.2 32
  83.0286 115.6 716
  85.0065 4.2 26
  86.0147 9.3 57
  87.0224 15.9 98
  88.0305 1.9 11
  89.0377 46.6 288
  90.9795 3 18
  91.0536 5 30
  95.0284 3.6 22
  96.0355 3.7 22
  98.0137 14.3 88
  99.0221 10.4 64
  100.0301 3.6 22
  101.0375 3.1 19
  102.0453 7.9 48
  103.0544 2.3 14
  105.0136 2.1 13
  107.0283 11.7 72
  109.0438 39.2 242
  110.0137 3.5 21
  111.0217 4.6 28
  113.0375 16.1 99
  115.0532 34.9 216
  120.0357 6.1 37
  122.0131 3.4 21
  123.0069 5.2 32
  123.0221 5.1 31
  124.0294 2.7 16
  125.0372 6.4 39
  126.0453 16.1 99
  127.0533 2.6 16
  128.0612 2 12
  131.0281 3.8 23
  133.0439 28.5 176
  137.0374 11.2 69
  138.0461 6.2 38
  139.0533 33.7 208
  144.0359 8.9 55
  146.0514 2.6 16
  149.0368 10.8 66
  150.0453 47.1 291
  151.0536 22.6 140
  152.0611 10.2 63
  155.0269 2.5 15
  156.0363 1.7 10
  157.0438 18.1 112
  161.0371 12 74
  162.0451 31.9 197
  163.0532 161.2 999
  164.0613 34.8 215
  165.0685 15.8 97
  168.0375 7.7 47
  169.0432 10.9 67
  170.0518 8.2 50
  175.0553 1.8 11
  176.0587 8.9 55
  179.0301 1.7 10
  180.0353 4.5 27
  181.0439 43.5 269
  182.0517 17.1 105
  183.0598 29.2 180
  199.0351 3.4 21
  201.0495 6.6 40
//