ACCESSION: MSBNK-BAFG-CSL2311108824
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0089-4900000000-0a581e04bac25b60db03
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  43.0302 0.7 22
  54.0433 2 63
  56.058 1 31
  65.0443 1.4 44
  68.0411 0.5 15
  69.0506 2.1 66
  70.072 2 63
  71.0659 0.7 22
  75.0269 0.4 12
  77.0429 4.9 155
  79.0582 2.2 69
  80.055 1 31
  81.0491 31.4 999
  82.0573 13.5 429
  83.0644 0.7 22
  86.0631 0.6 19
  89.0417 1.6 50
  91.057 3.1 98
  93.0361 3.8 120
  93.0616 0.6 19
  94.0447 1.7 54
  94.0673 0.4 12
  95.052 0.6 19
  99.0044 0.6 19
  99.0266 1.4 44
  102.0514 0.6 19
  103.055 4.1 130
  104.0531 1 31
  105.065 0.9 28
  106.0665 1.5 47
  107.0521 3.1 98
  108.985 1.2 38
  109.0421 1.3 41
  111.0024 0.7 22
  112.0765 1.6 50
  115.057 5.5 174
  116.064 0.8 25
  117.0599 2.2 69
  118.0656 2.9 92
  119.0715 0.9 28
  120.0448 11.4 362
  120.0805 1.5 47
  121.0505 1.7 54
  122.0618 3.6 114
  123.0002 10.1 321
  124.0076 1.1 34
  125.0178 0.6 19
  127.052 8.5 270
  128.0637 0.9 28
  129.0628 0.5 15
  130.0652 5.3 168
  131.0503 2.2 69
  131.073 1.4 44
  132.0541 0.9 28
  132.0653 0.5 15
  132.0824 0.7 22
  132.9582 0.4 12
  133.0507 0.9 28
  133.9935 0.7 22
  134.061 2.9 92
  135.0012 1.9 60
  135.0686 0.7 22
  136.0086 2.7 85
  136.0755 2.6 82
  141.0571 0.4 12
  142.0643 0.5 15
  143.0739 1.5 47
  144.0823 1.8 57
  144.9603 4.2 133
  145.9661 0.4 12
  146.0601 1.3 41
  146.0994 1.4 44
  147.067 0.8 25
  148.078 1.4 44
  149.0151 2.7 85
  150.0238 1.5 47
  155.0667 0.4 12
  156.078 1 31
  157.9685 3.1 98
  158.0597 1.2 38
  158.9762 15.3 486
  159.0685 0.8 25
  160.0792 1.5 47
  162.0915 0.5 15
  163.0045 0.7 22
  167.0827 1 31
  169.9683 9.6 305
  170.0621 0.6 19
  170.9746 1.6 50
  172.9551 5.8 184
  174.0922 0.6 19
  184.0712 0.4 12
  185.9521 0.4 12
  203.0326 1.4 44
  204.0249 0.5 15
  252.9933 1 31
//