ACCESSION: MSBNK-BAFG-CSL23111012771
RECORD_TITLE: Itraconazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-05o0-0900000000-c21f93da08031c5f6532
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.0399 0.1 83
  89.0363 0.2 166
  91.0516 0.1 83
  92.0484 0.1 83
  103.0509 0.1 83
  104.0484 0.1 83
  117.0569 0.4 333
  117.0667 0.1 83
  117.0766 0.1 83
  118.0663 0.5 416
  119.0674 0.3 249
  119.08 0.1 83
  120.0457 0.3 249
  122.9965 0.2 166
  127.0586 0.1 83
  129.0707 0.1 83
  130.0624 0.6 499
  131.0546 0.1 83
  131.0699 0.2 166
  132.0638 0.1 83
  132.0779 0.3 249
  134.0591 0.4 333
  144.0576 0.1 83
  144.0796 0.2 166
  145.0875 0.2 166
  146.0948 0.3 249
  158.9737 1.2 999
  160.0542 0.2 166
  160.0809 0.1 83
  160.0931 0.2 166
  161.0578 0.1 83
  161.0731 0.1 83
  161.0856 0.1 83
  164.0733 0.1 83
  174.0974 0.1 83
  186.0952 0.1 83
  189.0861 0.1 83
  203.0832 0.1 83
  203.096 0.2 166
  229.1164 0.1 83
  243.1294 0.3 249
  279.0911 0.1 83
//