ACCESSION: MSBNK-BAFG-CSL2311108827
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-001i-6900000000-9f5101621c69e5b155e2
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  42.0486 0.5 13
  43.0326 1.1 29
  54.043 2.8 74
  55.0502 0.4 10
  56.0577 1.3 34
  65.0448 3 79
  68.0448 0.7 18
  69.0522 2.6 69
  70.0711 2.3 61
  71.0666 0.9 23
  72.9872 0.4 10
  74.0211 0.5 13
  77.0432 7.5 199
  79.0585 2.3 61
  80.056 1 26
  81.049 37.6 999
  82.0569 11.3 300
  89.0425 2.5 66
  90.0489 0.6 15
  91.0567 3.3 87
  93.0361 4.2 111
  93.0566 0.5 13
  94.0436 1.6 42
  94.067 0.7 18
  95.0548 1 26
  98.016 0.6 15
  99.0021 0.9 23
  99.0241 2.2 58
  102.0497 1.1 29
  103.0558 4.6 122
  104.0496 0.5 13
  104.0555 0.6 15
  105.0714 0.7 18
  106.0662 1.4 37
  107.0514 1.7 45
  108.9846 2 53
  109.0425 1 26
  110.9988 0.7 18
  112.0766 1.5 39
  115.0546 6.7 178
  116.0633 1.4 37
  117.059 3.7 98
  118.0659 2.1 55
  119.0752 1.1 29
  120.0447 8.7 231
  120.0822 1.4 37
  121.051 1.4 37
  122.0603 3.7 98
  122.9999 12.5 332
  124.0087 1.8 47
  125.0127 0.5 13
  127.051 7.7 204
  128.0511 0.5 13
  128.0628 1.3 34
  129.0728 0.4 10
  130.0658 4.2 111
  131.05 2.4 63
  131.0736 1.3 34
  132.0575 0.6 15
  132.9571 1 26
  133.0525 0.9 23
  134.0606 1.7 45
  134.9992 2.1 55
  136.0072 3.1 82
  136.0738 1.9 50
  141.0583 0.6 15
  143.0742 1 26
  144.079 1.4 37
  144.9611 3.9 103
  145.9717 0.9 23
  146.0596 1.8 47
  146.0942 0.9 23
  148.0761 0.5 13
  149.0128 2.2 58
  150.0246 0.7 18
  154.0638 0.5 13
  156.0743 1.1 29
  157.9666 1.9 50
  158.0595 1.3 34
  158.0901 0.7 18
  158.9762 12.1 321
  159.0652 1.2 31
  160.0741 0.7 18
  169.9676 8.2 217
  170.976 1 26
  172.0726 0.7 18
  172.9569 4.2 111
  174.0899 0.7 18
  184.0718 0.8 21
  203.0388 1.1 29
  204.0141 0.6 15
  204.0444 0.5 13
  237.0013 0.6 15
  252.9901 0.5 13
//