ACCESSION: MSBNK-BAFG-CSL23111018836
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01ot-9300000000-3068f554e71354b2e873
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  30.9973 3.3 32
  33.0133 3.5 34
  35.9991 1.3 12
  37.0069 7.7 75
  38.0149 4.3 42
  39.0226 20.1 197
  42.9985 1.6 15
  46.9743 101.5 999
  49.0062 3.5 34
  50.0146 22.7 223
  51.0224 37.8 372
  52.9835 2 19
  57.0128 42.9 422
  59.0287 2.3 22
  59.9986 3.7 36
  61.0062 15.3 150
  62.0142 25.3 249
  63.0221 41.2 405
  65.0376 5.9 58
  68.0052 1.1 10
  69.0117 1.6 15
  70.0206 1.3 12
  73.0072 6.7 65
  74.014 45.1 443
  75.0222 19.8 194
  76.0302 3.5 34
  77.0376 10.9 107
  81.0119 7 68
  83.0282 35.3 347
  83.9972 2 19
  85.006 11.1 109
  86.0142 17.3 170
  87.0215 15.9 156
  88.0292 2 19
  89.0376 16.6 163
  94.0195 2.5 24
  97.0059 2.5 24
  98.0138 24.2 238
  99.021 6.3 62
  100.0284 1.7 16
  102.0462 1.8 17
  105.0124 2.4 23
  106.0184 1 9
  107.0279 7.5 73
  109.0044 3.7 36
  109.0436 3.4 33
  110.0137 9.4 92
  111.0214 6.6 64
  113.036 7.9 77
  115.0523 4 39
  120.0354 1.8 17
  121.0068 1.6 15
  122.0136 9.2 90
  123.021 3.2 31
  124.0296 1.5 14
  125.038 1.1 10
  126.0448 2.5 24
  131.027 3.1 30
  133.0433 6 59
  134.0136 2 19
  137.036 7.2 70
  139.0528 4 39
  144.0349 1.3 12
  149.0377 2.4 23
  150.0441 10.2 100
  151.054 2.6 25
  152.0588 1.2 11
  155.0267 3 29
  156.0353 1 9
  157.0429 3.6 35
  161.0364 17.2 169
  162.045 17.7 174
  163.0531 32.7 321
  164.059 1.4 13
  168.0368 2.7 26
  176.0609 1.4 13
  179.0267 4.4 43
  180.0352 7.4 72
  181.0435 23.6 232
  182.0492 1.8 17
  183.0593 1.2 11
  199.0352 2.6 25
//