MassBank Record: MSBNK-BAFG-CSL23111012774
ACCESSION: MSBNK-BAFG-CSL23111012774
RECORD_TITLE: Itraconazole; 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$NAME: Itraconazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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: splash10-0cgi-0910000000-20eaf0a632fe28125631
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
89.0383 0.1 124
91.0565 0.2 249
104.0489 0.3 374
105.0463 0.1 124
105.0557 0.1 124
107.0496 0.1 124
116.0447 0.1 124
117.0565 0.1 124
118.0648 0.5 624
119.0701 0.2 249
120.0411 0.1 124
122.9969 0.1 124
124.0053 0.1 124
127.0534 0.1 124
128.0651 0.1 124
130.0651 0.3 374
131.0641 0.1 124
131.0709 0.4 499
132.0589 0.1 124
132.0897 0.2 249
146.0607 0.1 124
146.0897 0.1 124
147.0542 0.1 124
158.9782 0.8 999
160.045 0.3 374
160.0766 0.2 249
161.0569 0.3 374
184.0733 0.1 124
186.0653 0.2 249
187.0621 0.3 374
187.075 0.1 124
189.0761 0.2 249
223.0806 0.3 374
236.0773 0.3 374
279.0739 0.1 124
279.1069 0.4 499
//