ACCESSION: MSBNK-BAFG-CSL23111018827
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-03e9-5900000000-90f79d1ba6917125b5e1
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  37.0066 2.3 10
  38.0143 2.4 10
  39.0229 18 82
  42.9993 3.1 14
  46.9744 146.2 668
  50.0147 10 45
  51.0225 49.8 227
  52.9847 2.4 10
  57.0128 26.4 120
  59.0286 7.2 32
  61.0064 6.5 29
  62.0146 12 54
  63.0072 3.3 15
  63.0222 36.9 168
  65.0377 34.9 159
  72.9891 4.9 22
  74.0141 19 86
  75.022 29.5 134
  76.0294 6.2 28
  77.0378 87.1 398
  78.0449 5.2 23
  79.0529 2.7 12
  80.9955 14.4 65
  81.0116 3.8 17
  83.0284 142.6 652
  86.0141 5.6 25
  87.0217 10.2 46
  89.0375 54.2 247
  90.9795 3.1 14
  91.053 10.8 49
  95.0273 3.7 16
  96.0359 3 13
  98.014 9.3 42
  99.0213 10.2 46
  100.029 2.2 10
  101.0374 6.8 31
  102.0451 11 50
  103.0532 4.6 21
  105.0146 2.4 10
  107.0278 11 50
  109.0438 89.4 408
  110.0147 2.4 10
  111.0227 3.3 15
  113.037 14.4 65
  115.0531 62.2 284
  120.0361 7.3 33
  123.005 21.6 98
  124.0318 2.5 11
  125.0371 10.2 46
  126.0454 23.4 107
  127.0538 2.7 12
  128.0607 4 18
  131.0283 2.5 11
  133.0433 38.6 176
  137.0374 8.9 40
  138.0452 6.6 30
  139.053 57.9 264
  144.035 9.7 44
  146.0519 7.2 32
  147.0068 3.2 14
  149.0363 11.5 52
  150.0457 66.3 303
  151.0529 43 196
  152.0611 28.3 129
  157.043 24.5 112
  161.038 7.7 35
  162.0447 27.2 124
  163.0536 218.4 999
  164.0614 75.8 346
  165.0682 48.2 220
  168.0348 5.9 26
  169.0432 17.6 80
  170.0515 24.2 110
  175.0535 2.3 10
  176.0606 12.2 55
  178.0757 2.7 12
  180.0365 2.8 12
  181.0437 48.1 220
  182.0514 29 132
  183.0596 73.4 335
  201.0494 12.9 59
//