ACCESSION: MSBNK-BAFG-CSL23111018822
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-03e9-4900000000-160f66c2729967d4cd73
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  37.0068 2.3 10
  39.0224 15.4 70
  42.9998 2.9 13
  46.9744 143 658
  50.0142 8.3 38
  51.0225 47.2 217
  57.0128 16.4 75
  59.0286 5.6 25
  61.0073 5.2 23
  62.0143 8.5 39
  63.0057 5.5 25
  63.0216 29.5 135
  65.0377 54.6 251
  72.9892 6.2 28
  74.014 10.4 47
  75.0218 25.4 116
  76.0286 6.1 28
  77.0379 125.2 576
  78.0463 3.8 17
  78.9995 3.4 15
  79.0527 5.7 26
  80.9953 21.5 98
  83.0283 141.1 649
  86.0135 3.2 14
  87.0212 6.4 29
  89.0372 53.1 244
  90.9803 3.5 16
  91.0533 22.4 103
  95.0282 5.2 23
  96.0361 2.5 11
  98.0144 4.7 21
  99.0051 4.8 22
  99.022 6.9 31
  101.0376 7.1 32
  102.0449 12.5 57
  103.0529 9.6 44
  105.0135 4 18
  107.0277 6.9 31
  109.0436 151 695
  113.0367 13.2 60
  114.0434 2.7 12
  115.0528 80.1 368
  120.0347 7.2 33
  123.0051 40.1 184
  125.0204 3.7 17
  125.0368 13.9 63
  126.0449 26.1 120
  127.0528 6.8 31
  128.0598 6.7 30
  129.0428 2.7 12
  133.0436 49.9 229
  137.0375 5 23
  138.0446 6.4 29
  139.0531 81.1 373
  144.0354 8.5 39
  146.0518 12.8 58
  147.0038 4 18
  149.0196 3.2 14
  149.0363 8.1 37
  150.0448 86.5 398
  151.053 73.9 340
  152.0607 55.3 254
  157.0432 22.1 101
  159.0575 3 13
  161.0372 3.2 14
  162.0449 19.1 87
  163.0532 217 999
  164.0606 136.7 629
  165.0691 136.6 628
  167.011 2.6 11
  168.0344 5.3 24
  169.0434 22.3 102
  170.0516 49.1 226
  176.0606 14 64
  177.066 5.4 24
  178.0764 6 27
  179.0573 2.9 13
  181.0435 37 170
  182.0511 32.4 149
  183.059 132.7 610
  196.0655 5.1 23
  201.0485 14.2 65
//