ACCESSION: MSBNK-BAFG-CSL2311108836
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0089-3900000000-c110fa85a2c616dfc118
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  43.0304 0.5 18
  54.0438 1 37
  56.0583 1.1 41
  68.0406 0.4 14
  68.0524 0.4 14
  69.0518 2.3 86
  70.0703 3.8 142
  71.065 1.2 44
  77.0422 2.3 86
  79.0598 1.5 56
  80.057 0.4 14
  81.0492 26.7 999
  82.057 18.9 707
  83.0634 0.5 18
  86.0638 1 37
  89.0394 0.4 14
  91.0581 2.4 89
  93.0354 1.6 59
  94.0453 0.7 26
  99.0288 0.5 18
  103.0564 2.7 101
  104.0525 0.8 29
  105.0701 1.1 41
  106.0667 1.1 41
  107.0502 2.7 101
  109.0421 1.6 59
  111.0025 0.6 22
  112.0767 5 187
  114.0504 0.5 18
  115.0556 3.3 123
  116.0581 0.7 26
  117.0607 1.8 67
  117.0728 1 37
  118.0668 2.7 101
  119.0736 0.6 22
  119.0796 0.8 29
  120.0449 14.2 531
  120.0813 2.3 86
  121.0503 1.3 48
  122.0608 6.8 254
  123.0003 5.8 217
  124.0119 0.4 14
  125.0173 0.9 33
  127.0515 10.1 377
  128.0606 1.1 41
  129.0703 1.1 41
  130.0646 5.1 190
  131.052 1.8 67
  131.0736 1.6 59
  132.059 0.6 22
  132.0822 1.5 56
  133.0545 1.1 41
  133.0687 0.4 14
  134.0606 6.1 228
  134.0861 0.4 14
  134.9996 0.7 26
  135.0677 2.5 93
  136.0083 1.8 67
  136.0758 5.8 217
  139.0312 0.5 18
  141.0637 0.4 14
  142.0629 0.4 14
  143.0723 1.1 41
  144.0811 2.6 97
  144.962 1.5 56
  145.0863 1 37
  146.0603 3.2 119
  146.0957 2.8 104
  147.0694 0.7 26
  148.0748 4.4 164
  149.014 2.4 89
  150.0233 3.5 130
  151.0358 0.4 14
  154.0663 0.5 18
  156.0762 0.7 26
  157.0881 0.6 22
  157.9679 6 224
  158.0615 0.8 29
  158.097 1.6 59
  158.9756 15.1 564
  159.0658 1.5 56
  160.0762 1.4 52
  162.0883 0.7 26
  167.027 0.9 33
  167.0828 4 149
  169.9682 12 448
  170.0626 0.6 22
  170.9779 1.3 48
  172.0735 0.8 29
  172.9561 7.5 280
  174.0886 3.3 123
  174.9729 0.8 29
  176.0786 0.5 18
  177.1023 1.5 56
  179.0374 0.5 18
  182.9703 0.7 26
  184.9915 1.1 41
  185.9625 4 149
  186.9694 0.7 26
  190.0855 0.4 14
  191.0396 0.5 18
  192.105 1.3 48
  203.0368 3.2 119
  204.0343 0.5 18
  205.0255 1.2 44
  212.0044 0.7 26
  219.0225 0.4 14
  239.0083 0.5 18
  248.9923 0.7 26
  252.9898 1 37
  255.0108 2.3 86
  255.0328 0.4 14
  267.0091 2.3 86
//