ACCESSION: MSBNK-BAFG-CSL2311108832
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 140 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$NAME: Ketoconazole
CH$COMPOUND_CLASS: Fungicide; Pharmaceutical
CH$FORMULA: C₂₆H₂₈Cl₂N₄O₄
CH$EXACT_MASS: 530.1488
CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
CH$LINK: CAS 65277-42-1
CH$LINK: INCHIKEY XMAYWYJOQHXEEK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 7.94 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 531.156
MS$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$SPLASH: splash10-001i-9800000000-9f3432dd53b60419ac56
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  42.0477 0.7 22
  43.03 0.8 25
  54.0432 3.3 105
  55.0502 0.7 22
  56.0576 0.8 25
  65.0461 3 96
  69.0508 2.1 67
  70.0709 1 32
  72.9907 0.9 28
  74.0213 1.3 41
  75.0313 0.6 19
  77.043 7.4 236
  78.0401 0.4 12
  78.0529 0.5 16
  79.0591 1.2 38
  80.0524 0.6 19
  81.0494 31.2 999
  82.0566 6.7 214
  83.0638 0.6 19
  88.0339 0.5 16
  89.0427 3.4 108
  90.0483 0.6 19
  91.0568 3.1 99
  92.052 0.6 19
  93.0375 2.7 86
  93.0599 0.5 16
  94.0447 1.8 57
  99.0034 1.1 35
  99.0253 3.4 108
  101.0394 0.4 12
  102.0454 0.5 16
  103.0562 3.5 112
  104.0547 0.8 25
  106.0666 1 32
  107.0505 1 32
  108.9855 3.1 99
  109.0425 0.7 22
  111 0.6 19
  114.049 0.8 25
  115.0551 6.4 204
  116.0615 0.8 25
  117.0562 1.9 60
  118.0656 1.5 48
  120.0431 3.2 102
  120.0804 0.6 19
  121.0525 1.3 41
  122.0603 1.6 51
  123.0002 10.7 342
  124.0083 1.5 48
  125.016 0.5 16
  127.0522 3.7 118
  128.0611 1.8 57
  130.0655 2.8 89
  131.0506 1.7 54
  131.0754 0.6 19
  132.06 0.5 16
  132.0826 0.7 22
  132.9629 0.9 28
  133.9915 0.8 25
  134.0557 0.7 22
  135.0006 2.7 86
  136.0077 2.1 67
  136.0758 0.7 22
  141.0575 0.6 19
  144.0799 0.7 22
  144.9587 2.9 92
  149.0149 1.3 41
  154.0678 0.7 22
  156.0839 0.6 19
  158.0608 0.7 22
  158.9761 4.8 153
  163.0051 0.5 16
  169.9678 2.7 86
  172.9563 0.8 25
  203.0326 0.6 19
//