MassBank Record: MSBNK-BAFG-CSL23111012768
ACCESSION: MSBNK-BAFG-CSL23111012768
RECORD_TITLE: Itraconazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0ldi-0940000000-e837b0d965c1e16ef200
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
77.0352 0.2 199
104.0507 0.1 99
105.0717 0.2 199
107.0489 0.1 99
117.0652 0.6 599
118.0647 0.7 699
119.0724 0.4 399
120.0492 0.1 99
120.0788 0.4 399
128.0428 0.1 99
129.0663 0.2 199
130.0612 0.3 299
131.0727 0.1 99
132.0786 0.2 199
134.0586 0.2 199
134.0634 0.1 99
144.0822 0.2 199
145.09 0.1 99
146.0599 0.1 99
146.0948 0.1 99
146.1059 0.1 99
147.0675 0.1 99
148.0778 0.4 399
158.0597 0.1 99
158.9787 1 999
160.0774 0.2 199
172.073 0.1 99
174.0682 0.1 99
174.0932 0.5 499
187.0604 0.7 699
187.0759 0.3 299
188.0662 0.3 299
189.0763 0.2 199
189.0929 0.1 99
201.081 0.5 499
203.0943 0.7 699
215.0919 0.5 499
223.088 0.2 199
230.1399 0.2 199
243.124 0.5 499
271.1548 0.2 199
279.0764 0.4 399
279.0966 0.6 599
335.1503 0.2 199
336.1488 0.1 99
392.2141 0.1 99
//