ACCESSION: MSBNK-BAFG-CSL2311108837
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-001i-2910000000-2af4931d24c4c5e710f6
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  43.0288 0.5 15
  54.0431 1.1 35
  55.0518 0.5 15
  56.0589 1 31
  68.0434 0.8 25
  69.052 2.4 76
  70.0707 4 127
  71.0668 1.9 60
  77.0439 1.5 47
  79.0599 1.6 51
  80.0549 0.5 15
  81.0494 31 989
  82.057 31.3 999
  83.0646 1 31
  86.0649 1.8 57
  91.0588 1.4 44
  93.0366 1.2 38
  94.0458 0.6 19
  95.0634 0.7 22
  103.0565 1.6 51
  105.0714 1.4 44
  106.0668 1.2 38
  107.051 3.7 118
  108.0426 0.7 22
  109.041 1.1 35
  111.0045 0.4 12
  112.0775 10.1 322
  115.0569 2.2 70
  116.0621 0.4 12
  117.0585 1.8 57
  117.0704 1.4 44
  118.066 2.9 92
  119.0729 0.8 25
  119.0861 0.5 15
  120.0457 14.5 462
  120.0825 3.4 108
  121.0406 0.5 15
  121.0561 0.7 22
  121.0772 0.6 19
  122.0617 8.9 284
  123.0005 2.9 92
  125.017 1.3 41
  127.0512 9.3 296
  128.0631 1.1 35
  129.0717 1.8 57
  130.0663 4.6 146
  131.048 2 63
  131.0712 2 63
  132.059 1.4 44
  132.0808 2 63
  133.0528 0.9 28
  134.0599 8.9 284
  135.0682 5.3 169
  136.0138 1.1 35
  136.0767 7.6 242
  137.0136 0.7 22
  139.0322 0.5 15
  143.0735 1.3 41
  144.0823 3.3 105
  144.9599 1.3 41
  145.0889 1.2 38
  145.9695 0.7 22
  146.0593 3.1 98
  146.0962 5.6 178
  147.069 1 31
  148.076 9.8 312
  149.0146 3 95
  150.0232 4.8 153
  151.0314 0.7 22
  154.0682 0.6 19
  156.08 1.6 51
  157.0633 0.6 19
  157.0928 0.5 15
  157.9698 7 223
  158.0623 0.4 12
  158.0956 1.8 57
  158.9761 20.3 647
  159.0695 1.8 57
  160.076 2.1 67
  161.0781 0.5 15
  162.0901 1.2 38
  163.0294 1.5 47
  163.083 0.9 28
  167.0264 1.3 41
  167.0814 8.2 261
  169.9683 14.6 465
  170.0647 0.5 15
  170.9784 1.9 60
  172.0763 1.7 54
  172.1082 0.5 15
  172.9557 12.2 389
  173.0821 0.4 12
  174.0925 7.6 242
  174.9665 0.5 15
  174.9763 0.6 19
  176.0974 1.1 35
  177.0816 0.7 22
  177.103 5.5 175
  178.0855 0.5 15
  179.0288 0.5 15
  184.9926 2.7 86
  185.9635 10.3 328
  186.973 1.7 54
  189.1329 0.6 19
  190.0822 0.6 19
  192.1013 2.1 67
  200.1019 0.4 12
  202.9618 0.6 19
  203.0357 4.5 143
  204.0201 0.4 12
  204.0497 0.5 15
  205.0308 1.6 51
  212.0012 0.6 19
  217.1278 0.5 15
  219.1114 0.7 22
  220.1307 0.5 15
  233.0391 0.8 25
  236.9924 0.5 15
  239.0101 1.3 41
  239.0257 0.5 15
  243.9985 0.7 22
  247.0631 1.1 35
  249.0052 0.6 19
  252.9923 1.7 54
  253.0132 0.4 12
  254.002 0.4 12
  255.0084 9.3 296
  267.0078 7.8 248
  281.0215 1.8 57
  311.0326 0.9 28
  378.0722 1.8 57
//