ACCESSION: MSBNK-BAFG-CSL2311108826
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0089-3900000000-9da2753bf9132e36094a
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  54.0434 1.7 56
  56.0591 1.1 36
  68.0425 0.6 19
  69.0499 2.6 86
  70.0714 2.7 89
  71.0676 0.9 29
  77.0442 3.1 103
  78.0409 0.6 19
  79.0584 2.7 89
  80.0531 0.5 16
  81.0495 30 999
  82.0575 15.7 522
  83.0654 0.8 26
  86.0644 0.7 23
  89.0423 1.1 36
  91.0577 2.8 93
  93.0367 2.9 96
  94.043 1.2 39
  94.0717 0.6 19
  98.9985 0.5 16
  99.0242 0.6 19
  102.0458 0.5 16
  103.0564 3.3 109
  104.0486 0.5 16
  104.0648 0.5 16
  105.0722 0.8 26
  106.0662 1.2 39
  107.0523 2.1 69
  107.0705 0.4 13
  108.0464 0.4 13
  108.9859 0.6 19
  109.0398 0.7 23
  109.0525 0.5 16
  111.0016 1 33
  112.0755 3.3 109
  115.054 4.2 139
  116.0625 0.8 26
  117.0612 3 99
  118.0676 2.3 76
  119.0494 0.7 23
  119.0779 1.4 46
  120.0457 11.5 382
  120.0808 2.2 73
  121.0419 0.6 19
  121.056 1 33
  122.0621 5.3 176
  123.001 7.8 259
  124.0096 1.1 36
  125.0174 0.8 26
  127.0519 9.5 316
  128.0525 0.4 13
  128.0641 1 33
  129.0727 1.1 36
  130.0665 5.6 186
  131.0505 2.5 83
  131.0727 1.6 53
  132.0601 1.1 36
  132.0824 1.2 39
  133.0539 0.7 23
  133.0689 0.5 16
  134.0616 4.6 153
  135.0001 1.3 43
  135.0694 1.1 36
  136.0098 1.8 59
  136.0752 3.7 123
  137.0181 0.5 16
  143.0766 0.8 26
  144.0816 2.5 83
  144.96 2.5 83
  145.0737 0.6 19
  145.9707 0.9 29
  146.0602 1.9 63
  146.0977 1.7 56
  146.9782 0.5 16
  148.0749 2.2 73
  149.0153 2.5 83
  150.0228 2.1 69
  156.0848 1.2 39
  157.9684 4.6 153
  158.0619 1 33
  158.0974 0.5 16
  158.9774 16 532
  159.0625 1 33
  160.0744 0.9 29
  163.0065 0.5 16
  163.0334 0.4 13
  167.0276 0.5 16
  167.0827 2.2 73
  169.9697 10.5 349
  170.9782 2 66
  172.9566 6.9 229
  174.0904 2.1 69
  174.9699 0.6 19
  177.1068 0.4 13
  182.9765 0.5 16
  184.9944 0.6 19
  185.9632 1.6 53
  186.9745 0.4 13
  203.0288 0.6 19
  203.0412 1.4 46
  204.0246 0.5 16
  205.0281 1.1 36
  239.0156 0.6 19
  252.9912 1.1 36
  255.0021 0.4 13
  267.0054 0.5 16
//