ACCESSION: MSBNK-BAFG-CSL2311108828
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-001i-7900000000-7950728b98c0037a368f
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  43.0302 0.7 20
  54.0436 3.2 91
  55.0525 0.6 17
  56.058 1 28
  65.0455 2.6 74
  68.0433 0.6 17
  69.0517 2.9 83
  70.0711 1.3 37
  71.067 0.6 17
  72.9901 1 28
  74.0209 0.8 22
  77.044 7.3 209
  78.0412 0.6 17
  78.0529 0.5 14
  79.0592 2.1 60
  80.0526 0.9 25
  81.0498 34.8 999
  82.0565 9.7 278
  83.0658 0.5 14
  89.0427 3.1 88
  90.0509 0.4 11
  91.0582 4.2 120
  93.0373 3.7 106
  93.0597 0.6 17
  94.0448 2.5 71
  95.0502 0.4 11
  96.9862 0.6 17
  98.0156 0.7 20
  99.003 0.7 20
  99.025 2.7 77
  101.0395 0.5 14
  102.0445 1 28
  103.0559 4.6 132
  104.0546 0.6 17
  105.0567 0.5 14
  105.0685 0.5 14
  106.0678 1.5 43
  107.0517 1.2 34
  107.0622 0.5 14
  108.9863 2.9 83
  109.0465 0.8 22
  111.0004 0.7 20
  112.0758 0.7 20
  114.0451 0.6 17
  115.0549 6.9 198
  116.0606 1.5 43
  117.0598 2.9 83
  118.0668 2.4 68
  119.0702 0.6 17
  120.0465 5.4 155
  120.0802 0.8 22
  121.0511 1.7 48
  122.0624 2.7 77
  123.0002 12.4 355
  124.0084 2.1 60
  125.0174 0.9 25
  127.0517 5.8 166
  128.0609 1.3 37
  129.0684 0.6 17
  130.0676 3.3 94
  131.0506 2 57
  131.0754 0.5 14
  132.063 0.5 14
  132.0818 0.6 17
  132.9621 1.3 37
  133.0546 0.7 20
  133.9918 0.6 17
  134.0626 1.7 48
  134.9991 2.8 80
  136.0085 3.3 94
  136.0786 0.8 22
  141.0598 0.5 14
  142.0675 0.6 17
  143.0706 0.6 17
  144.0857 0.9 25
  144.9607 4.5 129
  145.0632 0.6 17
  146.0638 1 28
  146.0919 0.8 22
  149.0163 1.9 54
  155.0568 0.5 14
  157.9674 0.9 25
  158.062 1.2 34
  158.9759 8.3 238
  160.0752 0.7 20
  163.0086 0.6 17
  169.9692 5.4 155
  172.9603 2 57
  203.044 0.6 17
//