ACCESSION: MSBNK-BAFG-CSL2311108109
RECORD_TITLE: Voriconazole-N-oxide; LC-ESI-QTOF; MS2; 50 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$NAME: Voriconazole-N-oxide
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₆H₁₄F₃N₅O₂
CH$EXACT_MASS: 365.11
CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
CH$LINK: CAS 618109-05-0
CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 7.739 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 366.1172
MS$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$SPLASH: splash10-004i-2910000000-5eb9954f37ebcf5df55c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0356 2.9 48
  68.0524 1.2 20
  78.0354 1.1 18
  82.0414 18.6 312
  95.0601 5.6 94
  96.0678 0.8 13
  98.0394 2 33
  101.0178 0.9 15
  105.0461 0.7 11
  107.0285 0.9 15
  123.0552 1.5 25
  125.0501 25.9 434
  126.0581 39 654
  127.0346 59.5 999
  143.0597 3.1 52
  154.0457 2.6 43
  155.0298 8.4 141
  169.0552 0.8 13
  197.0495 1 16
  224.0623 15.4 258
  261.0612 1.3 21
  262.0742 0.9 15
//