ACCESSION: MSBNK-BAFG-CSL23111018835
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0i00-2900000000-c4f6ddf3fddc8bfd3844
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  39.0228 5.4 12
  46.9744 97.1 222
  51.0226 20.4 46
  63.0055 9.5 21
  63.022 8.7 19
  65.0378 53.7 123
  72.9896 4.8 10
  75.0218 8.9 20
  77.038 133.3 305
  79.0002 4.6 10
  79.0532 15.1 34
  80.9956 29.4 67
  83.0287 67.4 154
  89.0379 31.9 73
  91.0533 76.1 174
  99.005 10.7 24
  101.0369 7.2 16
  102.0449 9 20
  103.0531 25.8 59
  105.015 6.1 13
  105.0692 10.9 24
  109.0442 198.2 454
  113.0375 4.9 11
  115.0534 80.5 184
  123.0053 100.6 230
  125.0214 41.6 95
  126.0447 11.7 26
  127.0527 15.6 35
  128.0606 10.4 23
  133.0433 27.4 62
  139.0532 71.3 163
  143.0113 8.3 19
  146.0515 12.3 28
  149.0197 29.7 68
  150.0454 56.2 128
  151.0532 95.2 218
  152.0613 135.6 310
  157.0286 23.9 54
  159.0592 12 27
  162.0456 5.4 12
  163.0535 119.8 274
  164.0614 155.7 356
  165.0694 436.1 999
  167.0109 8.8 20
  169.0439 8.7 19
  170.0521 75.1 172
  173.0202 8.2 18
  176.0634 11.4 26
  177.0692 7.9 18
  178.0762 27.6 63
  181.0434 11.3 25
  182.051 16.8 38
  183.0602 212.9 487
  184.0691 6.9 15
  196.067 9.5 21
  199.0359 6.6 15
  201.0493 11.6 26
  217.0285 20.9 47
  219.042 15.3 35
//