ACCESSION: MSBNK-BAFG-CSL23111012767
RECORD_TITLE: Itraconazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-006x-0439200000-68be1c1b4ae6ce2580a0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  119.0727 0.1 35
  121.0595 0.1 35
  129.068 0.1 35
  130.0636 0.1 35
  132.0778 0.2 71
  133.048 0.1 35
  135.0674 0.1 35
  144.0796 0.3 107
  146.0907 0.2 71
  146.1017 0.1 35
  148.0718 0.3 107
  158.9772 0.3 107
  162.0898 0.1 35
  172.0759 0.2 71
  174.0818 0.1 35
  174.0907 1.2 428
  186.9699 0.1 35
  192.1113 0.1 35
  200.1019 0.3 107
  203.0797 0.1 35
  203.0931 0.3 107
  215.0962 0.1 35
  243.1171 0.3 107
  256.0043 1.1 392
  271.1525 0.1 35
  271.1637 0.2 71
  279.0791 0.2 71
  299.1808 0.4 142
  321.1705 0.2 71
  322.168 0.5 178
  322.182 0.1 35
  335.1506 0.5 178
  335.1703 0.2 71
  336.1445 0.3 107
  348.1548 0.2 71
  348.1777 0.6 214
  348.2039 0.2 71
  376.173 0.5 178
  376.1943 0.4 142
  378.1884 0.1 35
  392.2091 2.8 999
  393.2108 0.1 35
  393.2268 0.1 35
  394.1876 0.6 214
  394.2131 0.3 107
  394.2367 0.2 71
  404.2349 0.5 178
  404.2514 0.2 71
  432.2507 0.6 214
  450.2406 0.6 214
//