ACCESSION: MSBNK-BAFG-CSL23111018824
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-090r-3900000000-dca44151082bdc69734f
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  39.0223 10.7 42
  42.9998 2.5 10
  46.9743 123.6 496
  50.0142 5 20
  51.0226 30.6 122
  57.0131 8.9 35
  59.0283 3.4 13
  61.0065 3.6 14
  62.0145 4.3 17
  63.0058 6 24
  63.022 16.9 67
  65.0379 58.4 234
  72.989 5.7 22
  74.014 7 28
  75.0217 16 64
  76.0287 3 12
  77.0376 122.8 493
  78.0455 2.9 11
  78.9995 2.9 11
  79.0537 9 36
  80.9955 25.9 104
  83.0282 108 433
  87.0209 3.4 13
  89.0373 40.5 162
  90.9794 3 12
  91.0532 39.4 158
  95.0277 4.7 18
  99.0047 6.8 27
  99.0209 4.9 19
  101.0374 7.4 29
  102.0446 10.6 42
  103.0527 15.2 61
  105.014 4.5 18
  105.0691 2.9 11
  107.0271 3.6 14
  109.0438 178.9 718
  113.0365 8.8 35
  115.0529 82.7 332
  120.036 2.6 10
  123.0047 62.2 249
  125.0206 10.9 43
  125.0363 8.7 34
  126.0446 18.3 73
  127.0527 10.9 43
  128.0602 7.1 28
  129.0417 2.7 10
  133.0434 38.7 155
  137.0375 3.6 14
  138.0457 3.9 15
  139.0527 76.9 308
  143.0102 2.7 10
  144.0353 3.8 15
  146.0507 11.4 45
  147.0039 4.2 16
  149.0197 9.2 36
  149.037 4.3 17
  150.0449 72.5 291
  151.0524 76.3 306
  152.0607 91.8 368
  157.0435 19.5 78
  159.0606 7.1 28
  162.0457 12 48
  163.0532 182.2 731
  164.0608 151.8 609
  165.0687 248.7 999
  167.0136 5.6 22
  168.0349 2.7 10
  169.044 12.7 51
  170.0513 56.4 226
  173.0201 3.2 12
  176.0618 14.2 57
  177.0687 7.6 30
  178.0759 14.5 58
  179.06 4.1 16
  181.0435 20.4 81
  182.052 26.6 106
  183.0596 163 654
  196.0671 8 32
  201.0514 15.4 61
  217.0273 6.1 24
  219.0412 3.7 14
//