ACCESSION: MSBNK-Athens_Univ-AU269703
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2697

CH$NAME: Ketoconazole
CH$NAME: Xolegel
CH$NAME: 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₆H₂₈Cl₂N₄O₄
CH$EXACT_MASS: 530.1487607
CH$SMILES: CC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
CH$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/t23-,26-/m0/s1
CH$LINK: CAS 65277-42-1
CH$LINK: CHEBI 48336
CH$LINK: PUBCHEM CID:456201
CH$LINK: INCHIKEY XMAYWYJOQHXEEK-OZXSUGGESA-N
CH$LINK: CHEMSPIDER 401695
CH$LINK: COMPTOX DTXSID7029879

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.371 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 531.1562
MS$FOCUSED_ION: PRECURSOR_M/Z 531.156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0000090000-cbb224302e29bc69d3c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  217.133 C6H27Cl2O3+ 9 217.1332 -0.62
  219.1122 C5H25Cl2O4+ 10 219.1124 -1.01
  220.1195 C3H24Cl2N3O3+ 10 220.1189 2.4
  244.0048 C11H10Cl2O2+ 9 244.0052 -1.67
  255.0078 C17H3O3+ 9 255.0077 0.47
  489.1459 C24H27Cl2N4O3+ 4 489.1455 0.83
  490.1498 C23[13]CH27Cl2N4O3+ 1 490.1494 0.81
  491.1438 C24H27Cl[37]ClN4O3+ 1 491.1431 1.55
  531.1576 C26H29Cl2N4O4+ 1 531.156 2.86
  532.1603 C25[13]CH29Cl2N4O4+ 1 532.1599 0.64
  533.1549 C26H29Cl[37]ClN4O4+ 1 533.1536 2.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  217.133 12268 7
  219.1122 18220 10
  220.1195 15416 9
  244.0048 16284 9
  255.0078 11900 7
  489.1459 44036 26
  490.1498 12812 7
  491.1438 26904 16
  531.1576 1678188 999
  532.1603 542124 322
  533.1549 1152444 686
//