MassBank Record: UF410004



 Ketoconazole; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF410004
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
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 CID 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$SPLASH: splash10-000i-0020900000-10d36211e7119e5f6401 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 157.9686 C7H4Cl2+ 1 157.9685 0.71 158.9767 C7H5Cl2+ 1 158.9763 2.48 163.0311 C10H8Cl+ 1 163.0309 1.22 172.956 C7H3Cl2O+ 1 172.9555 2.55 174.0916 C8H15ClN2+ 2 174.0918 -1.23 178.1105 C7H17ClN3+ 3 178.1106 -0.27 185.9636 C8H4Cl2O+ 1 185.9634 1.19 192.1022 C8H17ClN2O+ 3 192.1024 -0.85 200.1077 C10H17ClN2+ 2 200.1075 1.09 203.0377 C11H8ClN2+ 1 203.0371 2.97 209.0366 C11H10ClO2+ 2 209.0364 1.1 216.1022 C10H17ClN2O+ 3 216.1024 -0.83 216.1262 C10H19ClN3+ 3 216.1262 -0.08 217.1338 C10H20ClN3+ 3 217.134 -0.87 219.1132 C9H18ClN3O+ 4 219.1133 -0.57 220.121 C9H19ClN3O+ 4 220.1211 -0.51 234.1128 C10H19ClN2O2+ 3 234.113 -0.68 235.1445 C10H22ClN3O+ 4 235.1446 -0.39 238.0066 C11H8Cl2N2+ 2 238.0059 2.95 244.0057 C18N2+ 2 244.0056 0.32 247.0636 C10H15Cl2N3+ 3 247.0638 -0.74 255.0091 C11H9Cl2N2O+ 3 255.0086 1.77 259.1445 C12H22ClN3O+ 4 259.1446 -0.41 267.0088 C12H9Cl2N2O+ 3 267.0086 0.48 268.0166 C12H10Cl2N2O+ 3 268.0165 0.54 277.1554 C12H24ClN3O2+ 4 277.1552 0.78 281.0257 C22H3N+ 1 281.026 -1.01 282.0326 C13H12Cl2N2O+ 3 282.0321 1.85 311.0355 C21H3N4+ 4 311.0352 0.74 420.0768 C21H20Cl2NO4+ 3 420.0764 0.89 421.1088 C21H23Cl2N2O3+ 3 421.108 1.85 463.1185 C23H25Cl2N2O4+ 2 463.1186 -0.26 489.1455 C24H27Cl2N4O3+ 2 489.1455 0.08 490.1483 C19H28Cl2N6O5+ 1 490.1493 -2.01 513.1467 C26H27Cl2N4O3+ 1 513.1455 2.47 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 157.9686 2163.7 1 158.9767 5569.8 3 163.0311 2874.1 1 172.956 3292.4 2 174.0916 13298.7 8 178.1105 1895.6 1 185.9636 20401.3 12 192.1022 3189.8 1 200.1077 3174.1 1 203.0377 2232.1 1 209.0366 3314.4 2 216.1022 23942.2 14 216.1262 2673.8 1 217.1338 35946 22 219.1132 18764 11 220.121 15794.2 9 234.1128 17384.2 10 235.1445 23845.6 14 238.0066 6935.8 4 244.0057 77196.4 47 247.0636 5165.2 3 255.0091 96296.1 59 259.1445 7237.4 4 267.0088 16060.5 9 268.0166 2662.8 1 277.1554 5135.8 3 281.0257 5272.7 3 282.0326 7466.3 4 311.0355 18156.8 11 420.0768 15289 9 421.1088 23736.7 14 463.1185 4862.1 3 489.1455 1611546 999 490.1483 12659 7 513.1467 8107.9 5 //