ACCESSION: MSBNK-BAFG-CSL2311108825
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0540-2940000000-12aa3c8ee0c1b67c1893
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  56.0609 0.6 14
  69.0498 2.5 62
  70.0711 3.4 84
  71.0666 3.6 89
  79.0594 0.4 9
  81.0491 18.4 458
  82.057 40.1 999
  83.0644 1.3 32
  86.0643 3 74
  91.0577 0.7 17
  95.0641 0.7 17
  103.0574 0.4 9
  105.0718 0.7 17
  107.0551 2.1 52
  109.0481 0.6 14
  109.08 0.6 14
  112.0772 18.2 453
  115.0566 0.9 22
  117.0626 1.5 37
  118.067 1.5 37
  120.0459 5.6 139
  120.0824 2.1 52
  121.0618 0.6 14
  122.061 5.2 129
  122.9997 0.6 14
  127.0513 2.9 72
  129.0712 1.4 34
  130.0653 1.9 47
  131.0509 1 24
  131.0734 0.9 22
  132.059 0.9 22
  132.0813 2.2 54
  133.0547 1.2 29
  134.06 6.1 151
  135.0686 15.3 381
  136.0767 9.7 241
  139.037 0.8 19
  143.0731 0.5 12
  144.0811 3.7 92
  145.0635 0.7 17
  145.0881 2.1 52
  145.9693 0.4 9
  146.0595 3 74
  146.0968 7 174
  146.9814 0.7 17
  147.0714 0.7 17
  148.0763 20.3 505
  149.0115 1.5 37
  150.0234 1.5 37
  151.0335 0.7 17
  154.0664 0.8 19
  156.0786 1.7 42
  157.0647 0.4 9
  157.9689 2.3 57
  158.0969 2.7 67
  158.9762 12.5 311
  159.0682 1.3 32
  160.0767 2.4 59
  161.0867 1.1 27
  161.11 0.5 12
  162.0901 2.6 64
  162.1155 0.4 9
  163.0299 1.5 37
  163.0839 0.5 12
  163.1232 2.4 59
  167.0267 3.5 87
  167.081 15.7 391
  169.9682 9.7 241
  170.9722 0.7 17
  172.0764 2.9 72
  172.1135 1.3 32
  172.9551 9.7 241
  173.0781 1.1 27
  173.1 0.7 17
  174.0916 18 448
  174.976 0.4 9
  175.0899 0.8 19
  175.1221 0.4 9
  176.0983 2.3 57
  177.1025 27.2 677
  178.0892 0.7 17
  178.1088 5.5 137
  179.0262 0.8 19
  184.9922 6.1 151
  185.9634 21.7 540
  186.9718 2.1 52
  188.1045 2.1 52
  189.1351 1.9 47
  190.0821 0.5 12
  191.0237 0.5 12
  191.0893 0.6 14
  191.115 0.5 12
  192.1016 5 124
  200.1034 3.2 79
  201.9889 0.5 12
  202.0012 0.4 9
  202.9649 3 74
  203.0363 5.6 139
  204.102 1.5 37
  205.0372 0.8 19
  205.0987 1.2 29
  205.1298 1.4 34
  209.033 1.7 42
  215.1209 0.9 22
  216.0995 5.6 139
  216.1256 0.9 22
  217.1348 11.6 288
  218.1176 2.2 54
  219.1129 13.8 343
  220.1195 4 99
  233.0422 1.1 27
  233.1251 1 24
  234.1158 2 49
  235.1428 3.6 89
  236.9957 0.5 12
  238.0032 8.1 201
  239.0145 2.4 59
  244.0048 13.2 328
  247.0606 3.9 97
  254.0062 0.6 14
  255.0079 29.5 734
  259.1446 0.6 14
  267.008 18.6 463
  268.0093 0.5 12
  281.0255 3.3 82
  282.0317 1.7 42
  297.0268 0.5 12
  311.0373 3.9 97
  378.0651 6.6 164
  420.0645 0.7 17
  420.0868 1.7 42
  421.1034 1.3 32
  446.0974 2.9 72
  487.0931 0.4 9
  487.1256 0.8 19
  487.1575 0.4 9
  489.142 17.7 440
  531.154 9.9 246
//