ACCESSION: MSBNK-Athens_Univ-AU269706
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; CE: Ramp 26.2-39.4 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2697
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: 530.1487607
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$LINK: COMPTOX
DTXSID7029879
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$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 Ramp 26.2-39.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.394 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 531.1561
MS$FOCUSED_ION: PRECURSOR_M/Z 531.156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001i-0010090000-5275747f57d94aca8b5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0445 C3H5N2+ 1 69.0447 -3.27
81.0444 C4H5N2+ 1 81.0447 -4.09
82.0525 C4H6N2+ 2 82.0525 -0.48
86.0598 C4H8NO+ 3 86.06 -2.8
112.077 C3H13ClN2+ 4 112.0762 6.95
135.0679 C8H9NO+ 6 135.0679 0.02
148.0756 C9H10NO+ 8 148.0757 -0.8
167.0808 CH21Cl2O4+ 8 167.0811 -1.78
174.0903 C9H10N4+ 9 174.09 1.59
177.1018 C3H23Cl2O3+ 9 177.1019 -0.25
216.1014 C13H14NO2+ 9 216.1019 -2.27
217.1333 C6H27Cl2O3+ 9 217.1332 0.7
219.1125 C5H25Cl2O4+ 10 219.1124 0.22
220.1199 C5H26Cl2O4+ 10 220.1203 -1.58
234.112 C13H16NO3+ 9 234.1125 -2.03
235.1435 C6H29Cl2O4+ 10 235.1437 -0.92
238.0062 C11H8Cl2N2+ 11 238.0059 1.34
244.0049 C9H8Cl2N3O+ 9 244.0039 4.29
246.0021 C9H8Cl[37]ClN3O+ 1 246.0015 2.45
255.0085 C14H6ClNO2+ 10 255.0082 1.45
257.0056 C14H6[37]ClNO2+ 1 257.0058 -0.44
259.1445 C12H22ClN3O+ 10 259.1446 -0.21
267.0084 C15H6ClNO2+ 10 267.0082 0.83
282.032 C13H12Cl2N2O+ 10 282.0321 -0.46
421.1073 C24H20ClNO4+ 10 421.1075 -0.58
489.1459 C24H27Cl2N4O3+ 4 489.1455 0.97
490.1485 C23[13]CH27Cl2N4O3+ 1 490.1494 -1.82
491.1434 C24H27Cl[37]ClN4O3+ 1 491.1431 0.76
492.1473 C24H28Cl2N3O4+ 2 492.1451 4.3
531.1575 C26H29Cl2N4O4+ 1 531.156 2.83
532.1605 C25[13]CH29Cl2N4O4+ 1 532.1599 1.01
533.155 C26H29Cl[37]ClN4O4+ 1 533.1536 2.54
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
69.0445 6240 6
81.0444 12688 14
82.0525 95212 106
86.0598 4552 5
112.077 20280 22
135.0679 16304 18
148.0756 7592 8
167.0808 7500 8
174.0903 7676 8
177.1018 14436 16
216.1014 9536 10
217.1333 33972 38
219.1125 45440 50
220.1199 35376 39
234.112 5284 5
235.1435 12352 13
238.0062 6668 7
244.0049 34456 38
246.0021 17328 19
255.0085 24904 27
257.0056 9804 10
259.1445 10984 12
267.0084 5556 6
282.032 5588 6
421.1073 5840 6
489.1459 71128 79
490.1485 17328 19
491.1434 44664 49
492.1473 8168 9
531.1575 892540 999
532.1605 275288 308
533.155 595032 666
//
