MassBank Record: UF410002



 Ketoconazole; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
PUBLICATION: 
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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$SPLASH: splash10-ez10000000-858f82fb3aa1c50be4ee PK$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 //