ACCESSION: MSBNK-BAFG-CSL2311108120
RECORD_TITLE: Voriconazole-N-oxide; 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$NAME: Voriconazole-N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0fb9-4900000000-a1a835b8b238612aa3ad
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0133 0.7 41
  51.0274 0.6 35
  57.0184 2.4 141
  68.0537 0.6 35
  70.0132 0.8 47
  70.0419 1.1 64
  71.0211 2.9 170
  75.0076 2.3 135
  77.0233 1.9 111
  77.0415 2.6 152
  78.0358 1.2 70
  81.0161 3.9 229
  82.0419 0.7 41
  83.0312 1 58
  95.0603 0.5 29
  97.0197 0.9 52
  97.0304 1.1 64
  98.028 1.1 64
  98.0404 2.6 152
  99.0375 0.8 47
  101.0207 17 999
  105.0436 1.1 64
  107.0297 9.7 570
  107.0591 0.4 23
  113.02 1 58
  125.0206 0.5 29
  125.0508 13.4 787
  126.0586 0.5 29
  127.0351 10.2 599
  127.0845 0.5 29
  141.0201 0.5 29
//