MassBank Record: MSBNK-BAFG-CSL2311108824
ACCESSION: MSBNK-BAFG-CSL2311108824
RECORD_TITLE: Ketoconazole; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Ketoconazole
CH$COMPOUND_CLASS: Fungicide; Pharmaceutical
CH$FORMULA: C26H28Cl2N4O4
CH$EXACT_MASS: 530.1488
CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
CH$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
CH$LINK: CAS
65277-42-1
CH$LINK: INCHIKEY
XMAYWYJOQHXEEK-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.94 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 531.156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0089-4900000000-0a581e04bac25b60db03
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
43.0302 0.7 22
54.0433 2 63
56.058 1 31
65.0443 1.4 44
68.0411 0.5 15
69.0506 2.1 66
70.072 2 63
71.0659 0.7 22
75.0269 0.4 12
77.0429 4.9 155
79.0582 2.2 69
80.055 1 31
81.0491 31.4 999
82.0573 13.5 429
83.0644 0.7 22
86.0631 0.6 19
89.0417 1.6 50
91.057 3.1 98
93.0361 3.8 120
93.0616 0.6 19
94.0447 1.7 54
94.0673 0.4 12
95.052 0.6 19
99.0044 0.6 19
99.0266 1.4 44
102.0514 0.6 19
103.055 4.1 130
104.0531 1 31
105.065 0.9 28
106.0665 1.5 47
107.0521 3.1 98
108.985 1.2 38
109.0421 1.3 41
111.0024 0.7 22
112.0765 1.6 50
115.057 5.5 174
116.064 0.8 25
117.0599 2.2 69
118.0656 2.9 92
119.0715 0.9 28
120.0448 11.4 362
120.0805 1.5 47
121.0505 1.7 54
122.0618 3.6 114
123.0002 10.1 321
124.0076 1.1 34
125.0178 0.6 19
127.052 8.5 270
128.0637 0.9 28
129.0628 0.5 15
130.0652 5.3 168
131.0503 2.2 69
131.073 1.4 44
132.0541 0.9 28
132.0653 0.5 15
132.0824 0.7 22
132.9582 0.4 12
133.0507 0.9 28
133.9935 0.7 22
134.061 2.9 92
135.0012 1.9 60
135.0686 0.7 22
136.0086 2.7 85
136.0755 2.6 82
141.0571 0.4 12
142.0643 0.5 15
143.0739 1.5 47
144.0823 1.8 57
144.9603 4.2 133
145.9661 0.4 12
146.0601 1.3 41
146.0994 1.4 44
147.067 0.8 25
148.078 1.4 44
149.0151 2.7 85
150.0238 1.5 47
155.0667 0.4 12
156.078 1 31
157.9685 3.1 98
158.0597 1.2 38
158.9762 15.3 486
159.0685 0.8 25
160.0792 1.5 47
162.0915 0.5 15
163.0045 0.7 22
167.0827 1 31
169.9683 9.6 305
170.0621 0.6 19
170.9746 1.6 50
172.9551 5.8 184
174.0922 0.6 19
184.0712 0.4 12
185.9521 0.4 12
203.0326 1.4 44
204.0249 0.5 15
252.9933 1 31
//