ACCESSION: MSBNK-BAFG-CSL2311108830
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-053r-2920000000-dcc29c111f7d7338ea8f
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  54.0407 0.4 12
  56.0573 0.9 27
  68.047 1.2 36
  69.0505 2.4 72
  70.0707 4.5 136
  71.0663 2.9 88
  77.0438 1 30
  79.0612 0.9 27
  81.0492 21.5 652
  82.0569 32.9 999
  83.0656 0.9 27
  86.0632 1.9 57
  91.0569 1 30
  93.0349 0.6 18
  103.0569 0.9 27
  105.0714 0.7 21
  106.0673 0.8 24
  107.0525 2 60
  109.0445 0.8 24
  109.0755 0.7 21
  112.0768 13.6 412
  115.0559 1.1 33
  117.0653 1.6 48
  118.0681 1.7 51
  119.0726 0.7 21
  120.0444 9.6 291
  120.0794 3 91
  121.0475 0.6 18
  122.06 7.9 239
  122.9996 1.5 45
  125.0125 1 30
  127.0522 5.3 160
  128.061 0.5 15
  129.0721 1.3 39
  130.0662 3.3 100
  131.0504 1.3 39
  131.0747 1 30
  132.0572 1.8 54
  132.0813 2.2 66
  133.0582 1.2 36
  134.0607 8.7 264
  135.0674 9.4 285
  136.0081 0.9 27
  136.0759 8.2 248
  139.0295 0.7 21
  143.0725 1 30
  144.0801 5 151
  144.9582 0.5 15
  145.0897 1.4 42
  145.9726 0.4 12
  146.0576 4.1 124
  146.0978 5.9 179
  146.9767 0.5 15
  147.0655 0.5 15
  147.0867 0.6 18
  148.0761 13.8 419
  149.0145 1.7 51
  150.0248 2.7 81
  151.0288 1.1 33
  154.0645 0.4 12
  156.0802 2.1 63
  157.0874 1 30
  157.9685 5.2 157
  158.0987 3.5 106
  158.9763 14.2 431
  159.069 1.3 39
  160.0767 2 60
  161.0793 0.7 21
  162.0895 1.6 48
  163.0322 1.3 39
  163.0836 0.5 15
  163.1262 1 30
  167.0269 2.5 75
  167.0815 9.5 288
  169.9679 12.3 373
  170.9739 1.4 42
  172.0723 1.7 51
  172.1126 1.1 33
  172.9554 8.8 267
  174.0908 13.6 412
  174.9654 0.7 21
  174.9744 0.4 12
  175.0866 0.4 12
  176.0992 1.3 39
  177.0781 0.5 15
  177.1021 12.8 388
  178.0852 1 30
  178.1106 1.2 36
  179.0274 0.5 15
  184.9899 5.2 157
  185.9631 16.5 501
  186.9698 2.2 66
  188.1056 1 30
  189.1373 1.5 45
  190.085 0.8 24
  191.0336 0.6 18
  191.1152 0.7 21
  192.1009 3.4 103
  200.1029 1.1 33
  202.9668 1.1 33
  203.0363 4.2 127
  204.0208 0.7 21
  204.1041 0.9 27
  205.0318 1.3 39
  215.1156 0.5 15
  216.1023 1.4 42
  217.1334 2.6 78
  218.1143 0.6 18
  219.0418 0.5 15
  219.1106 2.8 85
  219.1517 0.5 15
  220.1217 0.4 12
  233.0438 0.5 15
  233.1248 0.6 18
  234.1146 0.8 24
  235.1467 0.7 21
  236.9939 0.5 15
  238.0028 2 60
  239.0121 1.7 51
  244.0025 1.9 57
  247.0607 2.3 69
  248.9929 0.5 15
  252.9899 0.9 27
  255.0076 17.9 543
  267.0049 10.9 330
  281.0242 2.8 85
  297.0156 1 30
  311.0223 1.1 33
  378.0659 3.5 106
  489.16 0.9 27
//