ACCESSION: MSBNK-BAFG-CSL2311108113
RECORD_TITLE: Voriconazole-N-oxide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00b9-2940000000-3c22dd428ddc2166e487
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0331 1.9 32
  68.0533 0.8 13
  71.0322 0.7 12
  78.036 0.8 13
  82.0413 17.5 302
  95.0247 0.6 10
  95.061 5.8 100
  96.0675 1.2 20
  98.0259 0.6 10
  98.0401 1.1 19
  105.0431 0.7 12
  107.0283 0.6 10
  123.0544 2.4 41
  125.05 23.3 403
  126.0584 42 727
  127.0348 37.2 644
  143.06 7.9 136
  154.0456 1.6 27
  155.0294 6.6 114
  197.0512 1.2 20
  224.0622 57.7 999
  261.0612 0.7 12
  262.0697 1 17
  279.0741 1.5 25
  348.1066 0.7 12
//