ACCESSION: MSBNK-LCSB-LU037302
RECORD_TITLE: Ketoconazole; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 373
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8082
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8077
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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: 530.1488
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: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.405 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 531.156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10503475
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-001i-1020190000-adf7a831b85f5417396a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0447 C3H5N2+ 1 69.0447 -0.54
70.0651 C4H8N+ 1 70.0651 -0.82
81.0448 C4H5N2+ 1 81.0447 0.48
82.0525 C4H6N2+ 1 82.0525 -0.11
83.0604 C4H7N2+ 1 83.0604 0.59
86.0599 C4H8NO+ 3 86.06 -1.2
112.0757 C6H10NO+ 3 112.0757 -0.15
135.0678 C8H9NO+ 3 135.0679 -0.38
144.0809 C10H10N+ 2 144.0808 0.58
148.0758 C9H10NO+ 4 148.0757 0.49
158.9762 C7H5Cl2+ 2 158.9763 -0.6
162.0914 C10H12NO+ 6 162.0913 0.31
163.1229 C10H15N2+ 5 163.123 -0.36
167.0816 C8H11N2O2+ 7 167.0815 0.28
172.0756 C11H10NO+ 6 172.0757 -0.43
172.956 C7H3Cl2O+ 2 172.9555 2.9
174.0913 C11H12NO+ 6 174.0913 0.04
177.1022 C10H13N2O+ 8 177.1022 -0.15
178.1101 C10H14N2O+ 7 178.1101 0.47
184.9919 C9H7Cl2+ 2 184.9919 -0.35
185.9634 C8H4Cl2O+ 2 185.9634 0.13
188.107 C12H14NO+ 7 188.107 0.13
189.1386 C12H17N2+ 6 189.1386 -0.37
200.107 C13H14NO+ 7 200.107 0.09
205.1334 C12H17N2O+ 8 205.1335 -0.59
209.0363 C11H10ClO2+ 7 209.0364 -0.59
215.1178 C13H15N2O+ 8 215.1179 -0.54
216.1019 C13H14NO2+ 7 216.1019 0.15
217.1336 C13H17N2O+ 8 217.1335 0.15
219.1128 C12H15N2O2+ 8 219.1128 0.03
220.1206 C12H16N2O2+ 8 220.1206 -0.02
234.1124 C13H16NO3+ 8 234.1125 -0.14
235.1441 C13H19N2O2+ 8 235.1441 -0.14
238.006 C11H8Cl2N2+ 7 238.0059 0.35
244.0053 C11H10Cl2O2+ 6 244.0052 0.09
247.0634 C13H12ClN2O+ 7 247.0633 0.61
255.0086 C11H9Cl2N2O+ 7 255.0086 -0.25
259.1441 C15H19N2O2+ 8 259.1441 -0.11
267.0086 C12H9Cl2N2O+ 8 267.0086 -0.3
268.0163 C12H10Cl2N2O+ 8 268.0165 -0.79
281.0247 C13H11Cl2N2O+ 7 281.0243 1.36
311.0347 C14H13Cl2N2O2+ 10 311.0349 -0.67
378.066 C26H8N3O+ 9 378.0662 -0.45
420.076 C21H20Cl2NO4+ 5 420.0764 -0.83
446.1031 C22H22Cl2N3O3+ 5 446.1033 -0.3
487.1298 C24H25Cl2N4O3+ 2 487.1298 0.04
489.1458 C24H27Cl2N4O3+ 2 489.1455 0.67
531.1565 C26H29Cl2N4O4+ 1 531.156 0.86
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
69.0447 66643.5 8
70.0651 9547.3 1
81.0448 49465.8 6
82.0525 661463.5 88
83.0604 11594.6 1
86.0599 36468.8 4
112.0757 211903.9 28
135.0678 114652.3 15
144.0809 11309.6 1
148.0758 33740.3 4
158.9762 14625.2 1
162.0914 7819.2 1
163.1229 9650.6 1
167.0816 48949.4 6
172.0756 18993.8 2
172.956 8231.5 1
174.0913 65427.8 8
177.1022 77138.2 10
178.1101 27727.5 3
184.9919 16269.7 2
185.9634 30859.3 4
188.107 9164.2 1
189.1386 17172.8 2
200.107 11935.7 1
205.1334 9602.8 1
209.0363 37019.4 4
215.1178 8906.8 1
216.1019 104657.1 14
217.1336 262954.4 35
219.1128 348530.1 46
220.1206 273197.8 36
234.1124 57157.5 7
235.1441 115732.3 15
238.006 50361.2 6
244.0053 495670.8 66
247.0634 11424.2 1
255.0086 290286.3 38
259.1441 73808 9
267.0086 58233 7
268.0163 23191.3 3
281.0247 12202.2 1
311.0347 43250.8 5
378.066 9783.4 1
420.076 32501.5 4
446.1031 53738.1 7
487.1298 8446.2 1
489.1458 1275092.5 170
531.1565 7458071.5 999
//
