ACCESSION: MSBNK-BAFG-CSL23111018821
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0il1-9600000000-2538cbd7750580e8d59b
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  30.9977 2.2 17
  33.0132 2.4 19
  37.0071 5.4 43
  38.0147 4.2 33
  39.0228 21.1 169
  42.999 2.1 16
  46.9745 124.4 999
  49.0066 2.4 19
  50.0146 17.1 137
  51.0225 44.8 359
  52.9837 2.3 18
  57.0128 42.7 342
  59.0284 5.1 40
  59.9979 3.7 29
  61.0068 10.6 85
  62.0143 22.2 178
  63.0064 1.3 10
  63.0222 48.3 387
  65.0375 13 104
  72.9881 1.7 13
  73.0066 4.2 33
  74.014 34 273
  75.022 29.3 235
  76.0293 7.2 57
  77.0378 29.2 234
  78.0448 1.8 14
  80.9956 3.5 28
  81.0124 5.8 46
  83.0284 83.6 671
  83.998 1.5 12
  85.0059 6.8 54
  86.0139 10.8 86
  87.0222 17.2 138
  88.0307 2.2 17
  89.0372 37.6 301
  90.9806 2.8 22
  91.0534 1.5 12
  94.0194 3.2 25
  95.0284 3.1 24
  96.0367 2.6 20
  97.0058 1.7 13
  98.014 20.5 164
  99.0225 10.3 82
  100.0307 2.5 20
  101.0374 2 16
  102.0451 5.6 44
  105.0127 2 16
  107.0286 13.1 105
  109.0056 1.6 12
  109.0434 16.5 132
  110.0141 6.3 50
  111.0213 5.5 44
  113.0375 12.7 101
  114.0476 1.6 12
  115.0529 19.8 159
  120.0363 4.9 39
  122.0139 5.4 43
  123.0045 1.8 14
  123.0211 6.2 49
  124.0303 2.1 16
  125.0365 5 40
  126.0464 9.1 73
  128.0606 1.3 10
  131.0277 4 32
  133.0443 18.1 145
  137.0373 11.4 91
  138.0446 3.6 28
  139.0529 18.6 149
  144.0356 5.7 45
  146.0517 1.4 11
  149.0364 8.1 65
  150.045 35.8 287
  151.0524 11.7 93
  152.0617 4.4 35
  155.0281 2.5 20
  156.0353 2.4 19
  157.0429 13.4 107
  161.0373 15.7 126
  162.0453 27.8 223
  163.0534 104.7 840
  164.0595 12.8 102
  165.0748 4.2 33
  168.0354 7.8 62
  169.0435 5.7 45
  170.0483 3.7 29
  176.0601 4.3 34
  179.0289 3.5 28
  180.0369 7.7 61
  181.0436 47.6 382
  182.0519 10.3 82
  183.0597 12.1 97
  199.0343 4.2 33
  201.0512 2.6 20
//