MassBank Record: MSBNK-BAFG-CSL2311108109
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
//