ACCESSION: MSBNK-BAFG-CSL23111012765
RECORD_TITLE: Itraconazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-000f-0941000000-af033dabac2f817576e7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  56.0515 0.1 166
  91.0548 0.3 499
  106.0711 0.1 166
  117.0523 0.2 333
  118.0628 0.3 499
  119.0724 0.3 499
  120.0786 0.1 166
  121.0579 0.2 333
  130.0682 0.4 666
  131.0598 0.2 333
  132.0767 0.1 166
  134.071 0.1 166
  135.066 0.1 166
  136.0762 0.1 166
  144.0819 0.3 499
  145.088 0.1 166
  146.0948 0.5 832
  148.0774 0.2 333
  158.9732 0.5 832
  160.0654 0.1 166
  160.0751 0.1 166
  160.0873 0.1 166
  161.0623 0.1 166
  164.0733 0.1 166
  172.1194 0.1 166
  173.0771 0.1 166
  174.07 0.1 166
  174.0916 0.3 499
  174.097 0.1 166
  174.1101 0.1 166
  186.0884 0.1 166
  186.9712 0.5 832
  187.064 0.2 333
  188.1087 0.2 333
  189.0749 0.2 333
  192.103 0.1 166
  203.0942 0.6 999
  215.0921 0.4 666
  229.1056 0.3 499
  230.1382 0.1 166
  243.1248 0.5 832
  245.1592 0.3 499
  255.9914 0.3 499
  256.0128 0.1 166
  270.1346 0.3 499
  271.1636 0.1 166
  279.0874 0.2 333
  335.1459 0.5 832
  392.2116 0.5 832
//