ACCESSION: MSBNK-UFZ-UF410001
RECORD_TITLE: Ketoconazole; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-003r-3930000000-2825d88daa4762f5924a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.18
  71.0604 C3H7N2+ 1 71.0604 0.46
  81.0448 C4H5N2+ 1 81.0447 1.07
  82.0526 C4H6N2+ 1 82.0525 0.34
  83.0604 C4H7N2+ 1 83.0604 0.73
  86.0601 C4H8NO+ 2 86.06 1.02
  109.0397 C5H5N2O+ 2 109.0396 0.46
  112.0758 C6H10NO+ 2 112.0757 0.69
  118.0648 C8H8N+ 1 118.0651 -2.34
  120.0445 C7H6NO+ 2 120.0444 0.83
  120.081 C8H10N+ 1 120.0808 1.71
  122.0602 C7H8NO+ 2 122.06 1.39
  130.0655 C9H8N+ 1 130.0651 2.61
  132.0809 C9H10N+ 1 132.0808 1.26
  134.0603 C8H8NO+ 2 134.06 1.6
  135.068 C8H9NO+ 2 135.0679 0.99
  136.0758 C8H10NO+ 2 136.0757 1.06
  144.0809 C10H10N+ 1 144.0808 1.18
  146.0966 C10H12N+ 1 146.0964 1.52
  148.0759 C9H10NO+ 2 148.0757 1.18
  150.0236 C9H7Cl+ 1 150.0231 3.6
  158.0966 C11H12N+ 1 158.0964 1.32
  158.9765 C7H5Cl2+ 1 158.9763 1.52
  160.0758 C10H10NO+ 2 160.0757 0.62
  162.0915 C10H12NO+ 2 162.0913 1.2
  163.0311 C10H8Cl+ 1 163.0309 1.31
  167.0262 C6H11Cl2N+ 2 167.0263 -0.51
  167.0818 C5H14ClN3O+ 4 167.082 -1.28
  169.9687 C8H4Cl2+ 1 169.9685 1.19
  170.9762 C8H5Cl2+ 1 170.9763 -0.54
  172.0759 C11H10NO+ 2 172.0757 1.29
  172.9558 C7H3Cl2O+ 1 172.9555 1.4
  174.0916 C11H12NO+ 2 174.0913 1.39
  177.1025 C10H13N2O+ 3 177.1022 1.3
  184.9921 C9H7Cl2+ 1 184.9919 0.93
  185.9636 C8H4Cl2O+ 1 185.9634 1.27
  186.9715 C8H5Cl2O+ 1 186.9712 1.56
  192.1025 C8H17ClN2O+ 3 192.1024 0.42
  200.1074 C10H17ClN2+ 2 200.1075 -0.21
  203.0373 C11H8ClN2+ 2 203.0371 1.09
  216.1255 C10H19ClN3+ 3 216.1262 -3.26
  217.1339 C10H20ClN3+ 3 217.134 -0.66
  220.1209 C9H19ClN3O+ 4 220.1211 -0.93
  234.1128 C10H19ClN2O2+ 3 234.113 -0.74
  235.1446 C10H22ClN3O+ 4 235.1446 0.13
  238.0061 C11H8Cl2N2+ 2 238.0059 0.96
  244.0057 C18N2+ 2 244.0056 0.38
  247.0638 C10H15Cl2N3+ 3 247.0638 0.06
  255.0091 C11H9Cl2N2O+ 3 255.0086 1.71
  267.0089 C12H9Cl2N2O+ 3 267.0086 0.94
  281.0247 C22H3N+ 4 281.026 -4.7
  378.0668 C23H11ClN4+ 6 378.0667 0.35
  420.0753 C21H20Cl2NO4+ 4 420.0764 -2.52
  489.1452 C24H27Cl2N4O3+ 2 489.1455 -0.6
  531.1563 C26H29Cl2N4O4+ 1 531.156 0.41
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  70.0651 5886.9 30
  71.0604 11776.1 60
  81.0448 33047.8 168
  82.0526 195865.6 999
  83.0604 3997.4 20
  86.0601 12993 66
  109.0397 1741 8
  112.0758 80501.8 410
  118.0648 3645.8 18
  120.0445 8132.1 41
  120.081 4855.3 24
  122.0602 18337.7 93
  130.0655 3254.3 16
  132.0809 4871.4 24
  134.0603 12335.9 62
  135.068 49779.8 253
  136.0758 25466.5 129
  144.0809 13764.1 70
  146.0966 17709.2 90
  148.0759 72099.2 367
  150.0236 2508.5 12
  158.0966 9222.5 47
  158.9765 31577.3 161
  160.0758 7160.9 36
  162.0915 6218.7 31
  163.0311 4532.6 23
  167.0262 10353.3 52
  167.0818 56209.1 286
  169.9687 20759.2 105
  170.9762 2201.2 11
  172.0759 8665.3 44
  172.9558 25927.4 132
  174.0916 55964.2 285
  177.1025 104973.1 535
  184.9921 21394.4 109
  185.9636 46054.6 234
  186.9715 3117.8 15
  192.1025 10221.4 52
  200.1074 6330 32
  203.0373 14417.3 73
  216.1255 1796.7 9
  217.1339 26676.8 136
  220.1209 14591.2 74
  234.1128 3607.7 18
  235.1446 8054.9 41
  238.0061 19501.7 99
  244.0057 32819.8 167
  247.0638 8472.8 43
  255.0091 73407 374
  267.0089 34519.4 176
  281.0247 6131.8 31
  378.0668 11611 59
  420.0753 2033.6 10
  489.1452 5389.6 27
  531.1563 2143 10
//