ACCESSION: MSBNK-BAFG-CSL23111018832
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-03ea-9400000000-1443f312b61ee679dda2
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  30.9983 3.3 28
  33.013 3.1 26
  35.9991 1.2 10
  37.0071 6.7 58
  38.0151 3.9 33
  39.0224 20.5 177
  42.999 1.6 13
  46.9745 115.3 999
  49.0065 2.5 21
  50.0145 22.9 198
  51.0224 40.7 352
  52.9835 2.7 23
  57.0129 42.2 365
  59.0283 4.5 38
  59.9981 3.2 27
  61.0063 14.1 122
  62.0145 24.4 211
  63.0221 43.1 373
  65.0379 9.1 78
  69.0125 1.4 12
  70.021 1.4 12
  73.0058 4.7 40
  74.0145 44 381
  75.0217 24.8 214
  76.0304 5.5 47
  77.0378 16.3 141
  78.0448 1.5 12
  80.9954 1.4 12
  81.0123 7.9 68
  83.0281 51.5 446
  83.9992 1.2 10
  85.0066 7.8 67
  86.014 15.1 130
  87.0214 17.5 151
  88.0303 1.6 13
  89.0371 23.5 203
  90.9807 1.6 13
  94.0191 3.1 26
  95.028 1.3 11
  96.035 1.3 11
  97.0068 2.3 19
  98.0144 23.5 203
  99.0217 11.1 96
  100.0292 2.4 20
  102.0452 2.7 23
  105.012 2.6 22
  106.0197 1.2 10
  107.0287 9.8 84
  109.0051 3.6 31
  109.044 8.4 72
  110.0136 8 69
  111.0216 5.6 48
  113.0377 8.8 76
  115.0535 10 86
  120.0356 3.2 27
  122.0137 8.5 73
  123.0216 5.6 48
  124.0302 1.3 11
  125.0381 2.7 23
  126.044 5.6 48
  129.0145 1.2 10
  131.0283 4.3 37
  133.0434 9.6 83
  134.0133 1.6 13
  137.0366 7.8 67
  138.0448 2.1 18
  139.0541 9.1 78
  144.037 3.9 33
  149.037 4.8 41
  150.0446 20 173
  151.0526 4.9 42
  152.0634 2.6 22
  155.0292 3.1 26
  157.0437 6.3 54
  161.0378 14.1 122
  162.0451 22.3 193
  163.0533 64.8 561
  164.0618 3.8 32
  168.0365 5.2 45
  169.0448 2.4 20
  170.0525 1.7 14
  176.0594 2 17
  179.0265 4.9 42
  180.0349 7.6 65
  181.0436 30.3 262
  182.049 4.7 40
  183.0622 3.2 27
  199.0337 3.4 29
//