ACCESSION: MSBNK-BAFG-CSL23111012769
RECORD_TITLE: Itraconazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fdx-0988000000-98b490202ae232f7083d
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.0288 0.1 55
  82.0388 0.2 111
  105.0702 0.1 55
  117.0606 0.1 55
  118.0655 0.2 111
  119.0761 0.3 166
  120.0808 0.2 111
  121.0517 0.3 166
  129.068 0.1 55
  130.0608 0.1 55
  130.0662 0.1 55
  133.05 0.1 55
  136.0781 0.1 55
  146.0957 0.5 277
  148.0739 0.3 166
  158.9758 0.2 111
  158.9887 0.1 55
  159.0705 0.1 55
  162.0884 0.1 55
  172.1142 0.1 55
  174.0919 0.4 222
  184.079 0.1 55
  186.9728 0.2 111
  188.1155 0.1 55
  189.0803 0.4 222
  192.0992 0.3 166
  200.1058 0.5 277
  201.0767 0.1 55
  203.086 0.1 55
  203.0944 0.6 333
  215.0853 0.2 111
  215.1011 0.2 111
  229.1036 0.1 55
  230.1008 0.1 55
  245.1411 0.1 55
  256.0071 0.8 444
  259.1577 0.4 222
  271.1588 0.6 333
  279.0881 0.2 111
  299.1806 0.1 55
  321.1573 0.1 55
  335.1523 1.2 666
  348.1762 0.2 111
  348.1963 0.2 111
  376.1528 0.1 55
  376.1795 0.6 333
  376.1965 0.2 111
  392.206 1.8 999
//