ACCESSION: MSBNK-LCSB-LU037305
RECORD_TITLE: Ketoconazole; LC-ESI-QFT; MS2; CE: 75; 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 8073
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8071
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 11352577
MS$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$SPLASH: splash10-001i-7900000000-e3c6b91a06ab3d4a954b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.26
53.0386 C4H5+ 1 53.0386 0.68
54.0338 C3H4N+ 1 54.0338 0.01
55.0178 C3H3O+ 2 55.0178 0.06
55.0416 C3H5N+ 1 55.0417 -1.09
55.0541 C4H7+ 1 55.0542 -2.31
56.0495 C3H6N+ 1 56.0495 0.31
57.0574 C3H7N+ 1 57.0573 1.12
58.0651 C3H8N+ 1 58.0651 -0.25
65.0385 C5H5+ 1 65.0386 -1.01
68.0369 C3H4N2+ 1 68.0369 -0.5
68.0494 C4H6N+ 1 68.0495 -0.65
69.0447 C3H5N2+ 1 69.0447 -0.54
70.0651 C4H8N+ 1 70.0651 -0.49
71.0603 C3H7N2+ 1 71.0604 -0.69
74.0963 C4H12N+ 1 74.0964 -1.62
77.0383 C6H5+ 1 77.0386 -3.06
79.0542 C6H7+ 1 79.0542 -0.57
80.0132 C4H2NO+ 2 80.0131 0.8
80.0495 C5H6N+ 1 80.0495 0.51
81.0447 C4H5N2+ 1 81.0447 0.01
82.0525 C4H6N2+ 1 82.0525 -0.29
83.0604 C4H7N2+ 1 83.0604 -0.05
84.0681 C4H8N2+ 1 84.0682 -1.18
84.9838 C4H2Cl+ 1 84.984 -2.23
86.06 C4H8NO+ 2 86.06 -0.22
89.0384 C7H5+ 1 89.0386 -1.59
91.0542 C7H7+ 1 91.0542 0.08
92.0494 C6H6N+ 1 92.0495 -1.28
93.0336 C6H5O+ 2 93.0335 0.79
93.0698 C7H9+ 1 93.0699 -0.53
94.0413 C6H6O+ 3 94.0413 -0.01
94.0651 C6H8N+ 1 94.0651 -0.56
95.0491 C6H7O+ 3 95.0491 -0.14
95.0605 C5H7N2+ 1 95.0604 0.87
96.0445 C5H6NO+ 2 96.0444 1.51
97.0395 C4H5N2O+ 2 97.0396 -1.04
98.0599 C5H8NO+ 3 98.06 -1.42
98.9996 C5H4Cl+ 1 98.9996 -0.05
103.0542 C8H7+ 1 103.0542 0.11
104.0494 C7H6N+ 1 104.0495 -0.85
104.062 C8H8+ 1 104.0621 -0.15
105.0447 C6H5N2+ 1 105.0447 -0.49
105.0573 C7H7N+ 1 105.0573 0.14
105.0699 C8H9+ 1 105.0699 0.47
106.0651 C7H8N+ 1 106.0651 -0.25
107.0491 C7H7O+ 3 107.0491 -0.3
107.0604 C6H7N2+ 1 107.0604 -0.12
108.0443 C6H6NO+ 3 108.0444 -0.38
108.0568 C7H8O+ 3 108.057 -1.81
108.0807 C7H10N+ 1 108.0808 -0.67
109.0397 C5H5N2O+ 2 109.0396 0.53
109.0522 C6H7NO+ 3 109.0522 -0.41
109.076 C6H9N2+ 1 109.076 -0.53
111.0442 C6H7O2+ 5 111.0441 0.89
111.0554 C5H7N2O+ 2 111.0553 0.66
112.0757 C6H10NO+ 3 112.0757 -0.08
113.0709 C5H9N2O+ 2 113.0709 -0.76
114.0426 C4H6N2O2+ 3 114.0424 1.56
115.0542 C9H7+ 2 115.0542 -0.09
116.0621 C9H8+ 2 116.0621 0.07
117.0573 C8H7N+ 1 117.0573 -0.26
117.0698 C9H9+ 2 117.0699 -0.35
118.0651 C8H8N+ 1 118.0651 -0.22
119.0491 C8H7O+ 3 119.0491 -0.33
119.0731 C8H9N+ 1 119.073 0.97
119.0854 C9H11+ 2 119.0855 -1.1
120.0444 C7H6NO+ 3 120.0444 0.18
120.0808 C8H10N+ 1 120.0808 -0.02
121.0395 C6H5N2O+ 2 121.0396 -1.47
121.0522 C7H7NO+ 3 121.0522 -0.48
121.0647 C8H9O+ 3 121.0648 -0.51
122.06 C7H8NO+ 3 122.06 -0.01
122.9996 C7H4Cl+ 1 122.9996 -0.4
124.0075 C7H5Cl+ 2 124.0074 0.18
125.0151 C7H6Cl+ 2 125.0153 -0.89
125.9866 C6H3ClO+ 3 125.9867 -0.42
126.9946 C6H4ClO+ 3 126.9945 0.57
127.0502 C5H7N2O2+ 3 127.0502 -0.31
128.0621 C10H8+ 2 128.0621 0.29
129.0101 C6H6ClO+ 4 129.0102 -0.16
129.0699 C10H9+ 2 129.0699 0.08
130.0652 C9H8N+ 2 130.0651 0.47
131.0492 C9H7O+ 4 131.0491 0.77
131.0604 C8H7N2+ 3 131.0604 0.05
131.0729 C9H9N+ 2 131.073 -0.21
132.0445 C8H6NO+ 3 132.0444 0.81
132.057 C9H8O+ 4 132.057 0.44
132.0808 C9H10N+ 2 132.0808 0.05
133.0522 C8H7NO+ 3 133.0522 0.25
133.0647 C9H9O+ 4 133.0648 -0.57
134.06 C8H8NO+ 3 134.06 -0.07
135.0678 C8H9NO+ 3 135.0679 -0.61
136.0075 C8H5Cl+ 2 136.0074 0.6
136.0757 C8H10NO+ 3 136.0757 0.2
137.0154 C8H6Cl+ 2 137.0153 0.95
138.0232 C8H7Cl+ 2 138.0231 0.63
139.0058 C6H4ClN2+ 3 139.0058 0.58
139.0308 C8H8Cl+ 3 139.0309 -0.89
141.0102 C7H6ClO+ 4 141.0102 0.52
143.073 C10H9N+ 2 143.073 0.36
144.0564 C10H8O+ 5 144.057 -4.14
144.0809 C10H10N+ 2 144.0808 0.69
145.0052 C6H6ClO2+ 6 145.0051 0.53
145.0648 C10H9O+ 4 145.0648 0.22
145.0886 C10H11N+ 3 145.0886 -0.35
145.9684 C6H4Cl2+ 1 145.9685 -0.69
146.06 C9H8NO+ 5 146.06 -0.48
146.0964 C10H12N+ 3 146.0964 -0.33
146.9762 C6H5Cl2+ 2 146.9763 -0.56
147.068 C9H9NO+ 5 147.0679 0.79
147.0804 C10H11O+ 5 147.0804 -0.58
148.0756 C9H10NO+ 5 148.0757 -0.44
149.0153 C9H6Cl+ 3 149.0153 0.05
150.0231 C9H7Cl+ 3 150.0231 -0.03
151.0309 C9H8Cl+ 3 151.0309 0.09
154.065 C11H8N+ 3 154.0651 -0.68
154.9891 C7H4ClO2+ 5 154.9894 -1.99
155.0604 C10H7N2+ 5 155.0604 0.25
155.0727 C11H9N+ 3 155.073 -1.93
156.0682 C10H8N2+ 5 156.0682 0.27
156.0808 C11H10N+ 3 156.0808 -0.14
157.0884 C11H11N+ 3 157.0886 -1.29
157.9685 C7H4Cl2+ 1 157.9685 0.53
158.06 C10H8NO+ 5 158.06 -0.43
158.0964 C11H12N+ 3 158.0964 -0.1
158.9763 C7H5Cl2+ 2 158.9763 0.07
159.0678 C10H9NO+ 6 159.0679 -0.12
160.0757 C10H10NO+ 6 160.0757 -0.1
161.0707 C2H19Cl2O3+ 6 161.0706 0.67
161.0834 C10H11NO+ 5 161.0835 -0.94
161.9629 C6H4Cl2O+ 2 161.9634 -2.84
162.091 C10H12NO+ 6 162.0913 -2.14
163.0308 C10H8Cl+ 3 163.0309 -0.65
163.0867 C9H11N2O+ 7 163.0866 0.44
164.0386 C10H9Cl+ 3 164.0387 -1
165.0099 C9H6ClO+ 5 165.0102 -1.48
167.0259 C9H8ClO+ 5 167.0258 0.22
167.0815 C8H11N2O2+ 7 167.0815 -0.09
169.9684 C8H4Cl2+ 1 169.9685 -0.11
170.9762 C8H5Cl2+ 2 170.9763 -0.63
171.0676 C11H9NO+ 6 171.0679 -1.61
171.984 C8H6Cl2+ 2 171.9841 -0.88
172.0757 C11H10NO+ 6 172.0757 -0.17
172.1118 C12H14N+ 4 172.1121 -1.81
172.9556 C7H3Cl2O+ 2 172.9555 0.17
174.0913 C11H12NO+ 6 174.0913 -0.22
174.9712 C7H5Cl2O+ 3 174.9712 -0.24
175.0867 C10H11N2O+ 7 175.0866 0.43
176.0944 C10H12N2O+ 7 176.0944 0.1
176.1069 C11H14NO+ 7 176.107 -0.44
177.0339 C10H8ClN+ 5 177.034 -0.36
177.1021 C10H13N2O+ 8 177.1022 -0.58
178.0861 C10H12NO2+ 7 178.0863 -0.87
179.0255 C10H8ClO+ 5 179.0258 -1.99
182.9764 C9H5Cl2+ 2 182.9763 0.78
184.0756 C12H10NO+ 7 184.0757 -0.29
184.9919 C9H7Cl2+ 2 184.9919 0.06
185.9634 C8H4Cl2O+ 2 185.9634 0.13
186.9713 C8H5Cl2O+ 3 186.9712 0.4
188.1071 C12H14NO+ 7 188.107 0.61
189.9584 C7H4Cl2O2+ 2 189.9583 0.34
190.0862 C11H12NO2+ 7 190.0863 -0.27
192.1018 C11H14NO2+ 7 192.1019 -0.3
200.1069 C13H14NO+ 7 200.107 -0.6
202.0861 C12H12NO2+ 7 202.0863 -0.95
203.0371 C11H8ClN2+ 6 203.0371 0.08
204.021 C11H7ClNO+ 7 204.0211 -0.54
205.0288 C11H8ClNO+ 7 205.0289 -0.36
212.0025 C13H5ClO+ 5 212.0023 0.88
216.1021 C13H14NO2+ 7 216.1019 1
219.1128 C12H15N2O2+ 8 219.1128 -0.04
239.0137 C11H9Cl2N2+ 7 239.0137 -0.01
239.9975 C14H5ClO2+ 7 239.9973 0.92
247.0632 C13H12ClN2O+ 7 247.0633 -0.26
252.9926 C14H4ClNO2+ 6 252.9925 0.31
255.0085 C11H9Cl2N2O+ 7 255.0086 -0.43
267.0086 C12H9Cl2N2O+ 8 267.0086 -0.18
281.0241 C13H11Cl2N2O+ 8 281.0243 -0.59
311.0349 C14H13Cl2N2O2+ 10 311.0349 0.11
378.0663 C26H8N3O+ 9 378.0662 0.28
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
53.0022 5713.5 2
53.0386 12621.5 4
54.0338 168588.4 64
55.0178 23255.5 8
55.0416 19516 7
55.0541 2928.2 1
56.0495 240249.7 92
57.0574 5194.9 2
58.0651 21390.9 8
65.0385 24430.5 9
68.0369 114640.4 44
68.0494 22933.4 8
69.0447 317121.9 122
70.0651 513707 197
71.0603 216260.5 83
74.0963 4407.4 1
77.0383 7173.1 2
79.0542 123050.6 47
80.0132 6100.3 2
80.0495 23692 9
81.0447 2419143.5 932
82.0525 2592451.8 999
83.0604 70942.9 27
84.0681 5722.9 2
84.9838 4251.2 1
86.06 101262.2 39
89.0384 6162.8 2
91.0542 74575.1 28
92.0494 3921.1 1
93.0336 3826.2 1
93.0698 11862.3 4
94.0413 24296.5 9
94.0651 12913.5 4
95.0491 43552.9 16
95.0605 23888.4 9
96.0445 3445.7 1
97.0395 3362.1 1
98.0599 4531.1 1
98.9996 59325.1 22
103.0542 81984.1 31
104.0494 22347.1 8
104.062 6560.5 2
105.0447 8820.3 3
105.0573 6382 2
105.0699 44022 16
106.0651 53347.3 20
107.0491 113041 43
107.0604 32164.3 12
108.0443 14983.5 5
108.0568 5488.6 2
108.0807 3586.6 1
109.0397 59203.2 22
109.0522 11624.4 4
109.076 21345.1 8
111.0442 17985.4 6
111.0554 13433.1 5
112.0757 487619.6 187
113.0709 4488.6 1
114.0426 14955 5
115.0542 91363.1 35
116.0621 17018.2 6
117.0573 69614.5 26
117.0698 64413.9 24
118.0651 131896.7 50
119.0491 11994 4
119.0731 30276.7 11
119.0854 10243 3
120.0444 708015.4 272
120.0808 155053.5 59
121.0395 26892.7 10
121.0522 18332.6 7
121.0647 27727.4 10
122.06 427936.6 164
122.9996 126673.4 48
124.0075 7650.1 2
125.0151 41719.1 16
125.9866 12485.8 4
126.9946 30858.2 11
127.0502 375430.2 144
128.0621 34548.7 13
129.0101 5747.4 2
129.0699 56607.5 21
130.0652 195627.6 75
131.0492 53004.5 20
131.0604 13853.8 5
131.0729 90844.2 35
132.0445 8210.3 3
132.057 48501.8 18
132.0808 76290.7 29
133.0522 30598.7 11
133.0647 11625.2 4
134.06 358291.2 138
135.0678 191462.7 73
136.0075 24897.7 9
136.0757 312739.8 120
137.0154 9714.7 3
138.0232 4377.1 1
139.0058 9461.5 3
139.0308 26995 10
141.0102 8317.5 3
143.073 39290.3 15
144.0564 9039.9 3
144.0809 139248.8 53
145.0052 13055.1 5
145.0648 35729.5 13
145.0886 42330.9 16
145.9684 16259 6
146.06 90202.8 34
146.0964 181696.5 70
146.9762 19602.6 7
147.068 17867.4 6
147.0804 4298 1
148.0756 345350 133
149.0153 94329.4 36
150.0231 160717.7 61
151.0309 31834.4 12
154.065 8885.4 3
154.9891 11344.8 4
155.0604 18216.7 7
155.0727 4630.5 1
156.0682 10625.8 4
156.0808 37376.3 14
157.0884 9765.3 3
157.9685 54298 20
158.06 18486 7
158.0964 52755 20
158.9763 705671.6 271
159.0678 48732.2 18
160.0757 76264.7 29
161.0707 5534.5 2
161.0834 12514.3 4
161.9629 7120.5 2
162.091 19987.4 7
163.0308 21707 8
163.0867 15078.3 5
164.0386 3299.5 1
165.0099 5651 2
167.0259 51615.9 19
167.0815 227023.1 87
169.9684 434619.9 167
170.9762 69591.1 26
171.0676 5409.6 2
171.984 8029.6 3
172.0757 33986.8 13
172.1118 9455.4 3
172.9556 339087.9 130
174.0913 212216.1 81
174.9712 29937.1 11
175.0867 9988.6 3
176.0944 9266.3 3
176.1069 16660.3 6
177.0339 6879.7 2
177.1021 98196.9 37
178.0861 12153.3 4
179.0255 8714.1 3
182.9764 9128.1 3
184.0756 7042.9 2
184.9919 60356.4 23
185.9634 234576.4 90
186.9713 38375.1 14
188.1071 7481.1 2
189.9584 10712.2 4
190.0862 6528.7 2
192.1018 39897.7 15
200.1069 8084.5 3
202.0861 3732.6 1
203.0371 89076.7 34
204.021 8627.5 3
205.0288 33099.6 12
212.0025 15562.8 5
216.1021 4357.2 1
219.1128 6602.8 2
239.0137 17157 6
239.9975 8678.6 3
247.0632 11558.2 4
252.9926 20296.7 7
255.0085 93741.3 36
267.0086 88987.6 34
281.0241 14153.7 5
311.0349 3813.4 1
378.0663 6003.8 2
//
