MassBank Record: MSBNK-BAFG-CSL23111012778
ACCESSION: MSBNK-BAFG-CSL23111012778
RECORD_TITLE: Itraconazole; 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$NAME: Itraconazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C35H38Cl2N8O4
CH$EXACT_MASS: 704.2393
CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
CH$LINK: CAS
84625-61-6
CH$LINK: INCHIKEY
VHVPQPYKVGDNFY-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 13.565 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466
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: splash10-0671-0910000000-9a1f7a11727eae9ef82d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
56.0487 0.2 199
79.054 0.1 99
82.0432 0.1 99
91.055 0.1 99
105.055 0.1 99
118.0655 0.5 499
119.062 0.1 99
119.074 0.4 399
120.0442 0.2 199
129.0685 0.1 99
130.0666 0.2 199
131.0686 0.2 199
132.0843 0.1 99
133.0667 0.1 99
136.0746 0.2 199
143.0527 0.1 99
144.0787 0.1 99
144.0914 0.1 99
145.0897 0.5 499
146.0587 0.2 199
146.1007 0.2 199
147.0932 0.1 99
148.0782 0.3 299
158.9764 0.9 899
159.0764 0.2 199
160.0766 0.6 599
161.0582 0.1 99
161.0689 0.1 99
174.0911 0.2 199
186.099 0.2 199
187.0615 0.1 99
187.0782 0.2 199
188.0817 0.2 199
189.0775 1 999
203.0947 0.2 199
215.0983 0.5 499
223.0933 0.2 199
236.0795 0.1 99
243.1193 0.2 199
259.1542 0.1 99
270.1418 0.1 99
279.0798 0.1 99
//