MassBank Record: MSBNK-BAFG-CSL2311108115
ACCESSION: MSBNK-BAFG-CSL2311108115
RECORD_TITLE: Voriconazole-N-oxide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-2900000000-d42585bbb587dd7ce7fc
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
51.0286 0.7 19
55.0337 0.7 19
57.0174 0.7 19
68.0537 0.9 24
70.0101 0.7 19
70.0442 0.7 19
71.0191 1.2 33
71.0303 0.5 13
75.0062 1.2 33
77.0226 1.8 49
77.0404 2.9 80
78.0366 1.6 44
81.0156 2.1 58
82.0431 1.1 30
83.0321 0.8 22
95.0303 0.4 11
95.062 0.9 24
97.0214 1 27
98.0335 5.4 149
98.0537 0.5 13
99.0352 1.2 33
101.0201 18.2 503
105.0426 0.8 22
107.0289 13.9 384
113.0188 1.2 33
125.0183 0.5 13
125.0504 27.1 749
126.0582 2.6 71
127.0355 36.1 999
127.0681 0.5 13
141.0153 0.5 13
//