ACCESSION: MSBNK-UFZ-UF410002
RECORD_TITLE: Ketoconazole; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4100

CH$NAME: Ketoconazole
CH$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$EXACT_MASS: 530.1488
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.827 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 531.1556
MS$FOCUSED_ION: PRECURSOR_M/Z 531.156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-001i-3900000000-858f82fb3aa1c50be4ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -1.05
  71.0604 C3H7N2+ 1 71.0604 0.03
  81.0448 C4H5N2+ 1 81.0447 0.5
  82.0526 C4H6N2+ 1 82.0525 0.06
  83.0602 C4H7N2+ 1 83.0604 -1.93
  86.0601 C4H8NO+ 1 86.06 0.22
  109.0398 C5H5N2O+ 2 109.0396 1.65
  112.0758 C6H10NO+ 2 112.0757 0.62
  118.0653 C8H8N+ 1 118.0651 1.28
  120.0445 C7H6NO+ 2 120.0444 1.15
  120.0809 C8H10N+ 1 120.0808 0.95
  122.0601 C7H8NO+ 2 122.06 0.82
  130.0653 C9H8N+ 1 130.0651 0.97
  132.081 C9H10N+ 1 132.0808 1.37
  134.0602 C8H8NO+ 2 134.06 1.25
  135.068 C8H9NO+ 2 135.0679 1.22
  136.0759 C8H10NO+ 2 136.0757 1.51
  144.0811 C10H10N+ 1 144.0808 2.03
  146.0967 C10H12N+ 1 146.0964 1.83
  148.0759 C9H10NO+ 2 148.0757 1.49
  150.0234 C9H7Cl+ 1 150.0231 1.97
  157.9686 C7H4Cl2+ 1 157.9685 1.09
  158.0967 C11H12N+ 1 158.0964 1.8
  158.9765 C7H5Cl2+ 1 158.9763 1.24
  160.0758 C10H10NO+ 2 160.0757 0.71
  162.0916 C10H12NO+ 2 162.0913 1.48
  167.0263 C6H11Cl2N+ 2 167.0263 -0.24
  167.0818 C5H14ClN3O+ 4 167.082 -1.37
  169.9687 C8H4Cl2+ 1 169.9685 1.28
  170.9766 C8H5Cl2+ 1 170.9763 1.87
  172.0755 C11H10NO+ 2 172.0757 -1.19
  172.9558 C7H3Cl2O+ 1 172.9555 1.22
  174.0915 C11H12NO+ 2 174.0913 1.13
  177.1024 C10H13N2O+ 3 177.1022 0.87
  184.9923 C9H7Cl2+ 1 184.9919 2.25
  185.9635 C8H4Cl2O+ 1 185.9634 0.94
  186.9716 C8H5Cl2O+ 1 186.9712 2.05
  192.102 C11H14NO2+ 3 192.1019 0.49
  203.0376 C11H8ClN2+ 1 203.0371 2.67
  255.0092 C11H9Cl2N2O+ 3 255.0086 2.37
  267.009 C12H9Cl2N2O+ 3 267.0086 1.28
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  70.0651 20776.2 115
  71.0604 7347.8 40
  81.0448 74945.4 418
  82.0526 179068.6 999
  83.0602 3726.1 20
  86.0601 8643.5 48
  109.0398 5083.1 28
  112.0758 52501.9 292
  118.0653 12930.6 72
  120.0445 56326.2 314
  120.0809 16414.8 91
  122.0601 47303.2 263
  130.0653 14609.6 81
  132.081 8167.7 45
  134.0602 36071.5 201
  135.068 15112.6 84
  136.0759 26047.2 145
  144.0811 11384.2 63
  146.0967 16220.4 90
  148.0759 42290.3 235
  150.0234 12557 70
  157.9686 17283.7 96
  158.0967 9008 50
  158.9765 90865.7 506
  160.0758 8569.5 47
  162.0916 3323.7 18
  167.0263 4779 26
  167.0818 33747.4 188
  169.9687 47156.4 263
  170.9766 11935.3 66
  172.0755 3618.1 20
  172.9558 41143.5 229
  174.0915 24338.6 135
  177.1024 16465.9 91
  184.9923 8617.7 48
  185.9635 21362.9 119
  186.9716 2620.7 14
  192.102 4862 27
  203.0376 9501.2 53
  255.0092 18299.7 102
  267.009 10342.8 57
//