ACCESSION: MSBNK-LCSB-LU037306
RECORD_TITLE: Ketoconazole; LC-ESI-QFT; MS2; CE: 90; 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 8051
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8049
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 13174821.75
MS$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$SPLASH: splash10-001i-8900000000-90a86f64e45ac5726896
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.68
54.0338 C3H4N+ 1 54.0338 0.16
55.0178 C3H3O+ 2 55.0178 -0.36
55.0416 C3H5N+ 1 55.0417 -0.39
55.0543 C4H7+ 1 55.0542 0.94
56.0495 C3H6N+ 1 56.0495 -0.23
57.0573 C3H7N+ 1 57.0573 0.52
58.0651 C3H8N+ 1 58.0651 -0.65
65.0385 C5H5+ 1 65.0386 -1.01
68.0368 C3H4N2+ 1 68.0369 -0.83
68.0494 C4H6N+ 1 68.0495 -0.54
69.0447 C3H5N2+ 1 69.0447 -0.76
70.0651 C4H8N+ 1 70.0651 -0.82
71.0603 C3H7N2+ 1 71.0604 -0.8
74.0962 C4H12N+ 1 74.0964 -3.06
77.0385 C6H5+ 1 77.0386 -0.58
79.0542 C6H7+ 1 79.0542 -0.37
80.0131 C4H2NO+ 2 80.0131 -0.44
80.0495 C5H6N+ 1 80.0495 0.12
81.0447 C4H5N2+ 1 81.0447 -0.28
82.0525 C4H6N2+ 1 82.0525 -0.57
83.0603 C4H7N2+ 1 83.0604 -1.07
84.9839 C4H2Cl+ 1 84.984 -0.7
86.06 C4H8NO+ 2 86.06 -0.49
89.0385 C7H5+ 1 89.0386 -0.73
91.0542 C7H7+ 1 91.0542 -0.25
92.0495 C6H6N+ 1 92.0495 0.13
93.0336 C6H5O+ 2 93.0335 1.03
93.07 C7H9+ 1 93.0699 1.43
94.0414 C6H6O+ 3 94.0413 0.39
94.0651 C6H8N+ 1 94.0651 -0.64
95.0491 C6H7O+ 3 95.0491 -0.38
95.0603 C5H7N2+ 1 95.0604 -0.97
96.0444 C5H6NO+ 3 96.0444 0
98.9996 C5H4Cl+ 1 98.9996 -0.05
103.0542 C8H7+ 1 103.0542 -0.19
104.0494 C7H6N+ 1 104.0495 -0.49
104.062 C8H8+ 1 104.0621 -0.22
105.0447 C6H5N2+ 1 105.0447 -0.27
105.0573 C7H7N+ 1 105.0573 -0.08
105.0698 C8H9+ 1 105.0699 -0.32
106.0651 C7H8N+ 1 106.0651 0.18
107.0491 C7H7O+ 3 107.0491 -0.16
107.0603 C6H7N2+ 1 107.0604 -0.4
108.0445 C6H6NO+ 3 108.0444 0.75
108.0569 C7H8O+ 3 108.057 -0.61
108.081 C7H10N+ 1 108.0808 1.73
109.0397 C5H5N2O+ 2 109.0396 0.11
109.0523 C6H7NO+ 3 109.0522 0.99
109.0761 C6H9N2+ 1 109.076 0.38
111.044 C6H7O2+ 5 111.0441 -0.34
111.0552 C5H7N2O+ 2 111.0553 -0.37
112.0757 C6H10NO+ 3 112.0757 -0.36
114.0424 C4H6N2O2+ 2 114.0424 0.49
115.0542 C9H7+ 2 115.0542 -0.23
116.062 C9H8+ 2 116.0621 -0.71
117.0572 C8H7N+ 1 117.0573 -0.52
117.0698 C9H9+ 2 117.0699 -0.61
118.0651 C8H8N+ 1 118.0651 -0.41
119.0491 C8H7O+ 3 119.0491 -0.65
119.0729 C8H9N+ 1 119.073 -0.12
119.0856 C9H11+ 1 119.0855 0.69
120.0444 C7H6NO+ 3 120.0444 -0.08
120.0808 C8H10N+ 1 120.0808 -0.15
121.0396 C6H5N2O+ 2 121.0396 -0.52
121.0521 C7H7NO+ 3 121.0522 -0.67
121.0646 C8H9O+ 3 121.0648 -1.33
121.0759 C7H9N2+ 2 121.076 -0.91
122.06 C7H8NO+ 3 122.06 -0.38
122.9996 C7H4Cl+ 1 122.9996 -0.4
124.0075 C7H5Cl+ 1 124.0074 0.37
125.0153 C7H6Cl+ 2 125.0153 0.21
125.9865 C6H3ClO+ 3 125.9867 -1.21
126.9943 C6H4ClO+ 3 126.9945 -1.41
127.0502 C5H7N2O2+ 3 127.0502 -0.37
128.0619 C10H8+ 2 128.0621 -0.9
129.0101 C6H6ClO+ 4 129.0102 -0.75
129.0698 C10H9+ 2 129.0699 -0.75
130.0651 C9H8N+ 2 130.0651 0
131.0491 C9H7O+ 4 131.0491 -0.05
131.0604 C8H7N2+ 3 131.0604 0.4
131.0729 C9H9N+ 2 131.073 -0.09
132.0445 C8H6NO+ 3 132.0444 0.81
132.0569 C9H8O+ 4 132.057 -0.14
132.0807 C9H10N+ 2 132.0808 -0.41
133.0522 C8H7NO+ 3 133.0522 -0.21
133.0649 C9H9O+ 4 133.0648 0.46
134.06 C8H8NO+ 3 134.06 -0.41
135.0678 C8H9NO+ 3 135.0679 -0.16
136.0074 C8H5Cl+ 2 136.0074 0.15
136.0757 C8H10NO+ 3 136.0757 -0.25
137.0151 C8H6Cl+ 2 137.0153 -0.83
138.023 C8H7Cl+ 2 138.0231 -0.58
139.0055 C6H4ClN2+ 4 139.0058 -1.5
139.0307 C8H8Cl+ 3 139.0309 -1.22
141.0103 C7H6ClO+ 4 141.0102 1.06
142.0653 C10H8N+ 2 142.0651 0.88
143.0729 C10H9N+ 2 143.073 -0.07
144.0563 C10H8O+ 5 144.057 -4.36
144.0809 C10H10N+ 2 144.0808 0.58
145.005 C6H6ClO2+ 6 145.0051 -0.41
145.0647 C10H9O+ 5 145.0648 -0.31
145.0885 C10H11N+ 3 145.0886 -0.77
145.9684 C6H4Cl2+ 1 145.9685 -0.27
146.06 C9H8NO+ 5 146.06 -0.48
146.0964 C10H12N+ 3 146.0964 -0.33
146.9761 C6H5Cl2+ 2 146.9763 -1.18
147.0676 C9H9NO+ 5 147.0679 -1.5
148.0756 C9H10NO+ 5 148.0757 -0.54
149.0153 C9H6Cl+ 3 149.0153 0.26
150.0231 C9H7Cl+ 3 150.0231 -0.13
151.0309 C9H8Cl+ 3 151.0309 -0.22
154.0649 C11H8N+ 3 154.0651 -1.17
154.9895 C7H4ClO2+ 5 154.9894 0.17
155.0604 C10H7N2+ 5 155.0604 0.15
155.0729 C11H9N+ 3 155.073 -0.46
156.0683 C10H8N2+ 5 156.0682 0.37
156.0806 C11H10N+ 3 156.0808 -0.92
157.0887 C11H11N+ 3 157.0886 0.75
157.9685 C7H4Cl2+ 1 157.9685 0.05
158.0599 C10H8NO+ 5 158.06 -1.01
158.0963 C11H12N+ 3 158.0964 -0.97
158.9762 C7H5Cl2+ 2 158.9763 -0.22
159.0678 C10H9NO+ 6 159.0679 -0.41
160.0756 C10H10NO+ 6 160.0757 -0.49
161.0707 C2H19Cl2O3+ 7 161.0706 0.48
161.0833 C10H11NO+ 5 161.0835 -1.6
161.9636 C6H4Cl2O+ 2 161.9634 1.31
162.0913 C10H12NO+ 6 162.0913 0.03
163.0307 C10H8Cl+ 3 163.0309 -1.31
163.0864 C9H11N2O+ 6 163.0866 -1.06
165.0103 C9H6ClO+ 5 165.0102 0.55
167.0256 C9H8ClO+ 5 167.0258 -1.06
167.0814 C8H11N2O2+ 7 167.0815 -0.36
169.9684 C8H4Cl2+ 1 169.9685 -0.38
170.9761 C8H5Cl2+ 2 170.9763 -0.9
171.0679 C11H9NO+ 6 171.0679 0.17
172.0757 C11H10NO+ 6 172.0757 0.01
172.9556 C7H3Cl2O+ 2 172.9555 0.17
174.0913 C11H12NO+ 6 174.0913 -0.31
174.9709 C7H5Cl2O+ 3 174.9712 -1.63
177.0339 C10H8ClN+ 5 177.034 -0.18
177.1025 C10H13N2O+ 7 177.1022 1.23
178.0862 C10H12NO2+ 7 178.0863 -0.18
182.9763 C9H5Cl2+ 2 182.9763 0.11
184.0759 C12H10NO+ 6 184.0757 0.96
184.9919 C9H7Cl2+ 2 184.9919 -0.43
185.9633 C8H4Cl2O+ 2 185.9634 -0.36
186.9715 C8H5Cl2O+ 3 186.9712 1.46
189.9582 C7H4Cl2O2+ 2 189.9583 -0.38
191.0378 C10H8ClN2+ 4 191.0371 3.86
192.1013 C11H14NO2+ 7 192.1019 -2.92
203.037 C11H8ClN2+ 6 203.0371 -0.37
204.0212 C11H7ClNO+ 7 204.0211 0.44
205.029 C11H8ClNO+ 7 205.0289 0.76
219.0319 C11H8ClN2O+ 7 219.032 -0.13
239.0134 C14H6ClNO+ 7 239.0132 0.49
252.9927 C14H4ClNO2+ 6 252.9925 0.85
267.0087 C12H9Cl2N2O+ 7 267.0086 0.27
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
53.0022 13682.8 4
53.0386 38156 11
54.0338 291352.1 89
55.0178 30518.1 9
55.0416 44987.3 13
55.0543 7177.6 2
56.0495 264297.8 81
57.0573 11393.4 3
58.0651 17683.9 5
65.0385 87134.4 26
68.0368 112949.8 34
68.0494 27838 8
69.0447 327666.2 101
70.0651 474203.3 146
71.0603 125090.5 38
74.0962 3663.5 1
77.0385 13654.1 4
79.0542 206408.6 63
80.0131 7778.4 2
80.0495 42000.6 12
81.0447 3237390.2 999
82.0525 1869137 576
83.0603 60830.4 18
84.9839 7918.1 2
86.06 55851.3 17
89.0385 24796 7
91.0542 164742.3 50
92.0495 10607.9 3
93.0336 5933.7 1
93.07 18796.5 5
94.0414 82126.4 25
94.0651 26398.8 8
95.0491 128624.3 39
95.0603 21802.1 6
96.0444 14110 4
98.9996 61461.2 18
103.0542 166883.8 51
104.0494 35490 10
104.062 15361.3 4
105.0447 46191.6 14
105.0573 12124.8 3
105.0698 50885.2 15
106.0651 90885.3 28
107.0491 128736.2 39
107.0603 26957.7 8
108.0445 16818 5
108.0569 4426.5 1
108.081 6013.7 1
109.0397 75643.6 23
109.0523 12425.2 3
109.0761 12013.7 3
111.044 55704.6 17
111.0552 8802.5 2
112.0757 233323.9 71
114.0424 15104.7 4
115.0542 230991 71
116.062 35583.3 10
117.0572 97322.2 30
117.0698 69216.1 21
118.0651 155973.3 48
119.0491 14875.7 4
119.0729 34144.7 10
119.0856 11291.4 3
120.0444 805441.2 248
120.0808 136082.7 41
121.0396 85604.3 26
121.0521 35871 11
121.0646 32850.9 10
121.0759 9342 2
122.06 372577.7 114
122.9996 360084.5 111
124.0075 30762.7 9
125.0153 43709.9 13
125.9865 9288 2
126.9943 36849.7 11
127.0502 466986.8 144
128.0619 60895.1 18
129.0101 8959.1 2
129.0698 38597.6 11
130.0651 222152.4 68
131.0491 77796.9 24
131.0604 24643.1 7
131.0729 84248.6 25
132.0445 9284.5 2
132.0569 53305.4 16
132.0807 67533.7 20
133.0522 42356.1 13
133.0649 8725.3 2
134.06 248506.6 76
135.0678 67635.2 20
136.0074 74618.1 23
136.0757 215845.3 66
137.0151 18621.9 5
138.023 3971.5 1
139.0055 17161 5
139.0307 16195.9 4
141.0103 6180.9 1
142.0653 10196.4 3
143.0729 50513 15
144.0563 8892.1 2
144.0809 92993.7 28
145.005 8396.7 2
145.0647 28545.5 8
145.0885 20971.4 6
145.9684 25650.8 7
146.06 72787.6 22
146.0964 83108.3 25
146.9761 8704.5 2
147.0676 14976.7 4
148.0756 109241.5 33
149.0153 91956.1 28
150.0231 117023 36
151.0309 17136.4 5
154.0649 13948.2 4
154.9895 11858.6 3
155.0604 26555.6 8
155.0729 7499.4 2
156.0683 13684.7 4
156.0806 33289.8 10
157.0887 5780.3 1
157.9685 52727.6 16
158.0599 37892.9 11
158.0963 23191.9 7
158.9762 750835.6 231
159.0678 51635.8 15
160.0756 54676.6 16
161.0707 3736.2 1
161.0833 3742.2 1
161.9636 6825.3 2
162.0913 11157.6 3
163.0307 5146.7 1
163.0864 10337.2 3
165.0103 4431.7 1
167.0256 14169 4
167.0814 72057.1 22
169.9684 445908.7 137
170.9761 69244.6 21
171.0679 4914.1 1
172.0757 25194.7 7
172.9556 250235.4 77
174.0913 80165.4 24
174.9709 13797.2 4
177.0339 9441.6 2
177.1025 15065.6 4
178.0862 4761 1
182.9763 11228.7 3
184.0759 5447.8 1
184.9919 11661.3 3
185.9633 54110.9 16
186.9715 11380.9 3
189.9582 13569.4 4
191.0378 4011.7 1
192.1013 16268.2 5
203.037 76433.3 23
204.0212 7420.7 2
205.029 20562.7 6
219.0319 7373.3 2
239.0134 7138.3 2
252.9927 21733.8 6
267.0087 13412.3 4
//
