ACCESSION: MSBNK-LCSB-LU037303
RECORD_TITLE: Ketoconazole; LC-ESI-QFT; MS2; CE: 45; 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 8102
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8100
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 11581392.75
MS$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$SPLASH: splash10-001i-5940000000-ca991ed0aa9b9fbce04a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.55
55.0178 C3H3O+ 2 55.0178 -0.64
55.0416 C3H5N+ 1 55.0417 -0.67
55.0544 C4H7+ 1 55.0542 2.33
56.0495 C3H6N+ 1 56.0495 -0.17
58.0651 C3H8N+ 1 58.0651 -0.52
68.0368 C3H4N2+ 1 68.0369 -1.06
68.0493 C4H6N+ 1 68.0495 -1.88
69.0447 C3H5N2+ 1 69.0447 -0.65
70.0651 C4H8N+ 1 70.0651 -0.93
71.0603 C3H7N2+ 1 71.0604 -0.69
80.0495 C5H6N+ 1 80.0495 0.41
81.0447 C4H5N2+ 1 81.0447 0.1
82.0525 C4H6N2+ 1 82.0525 -0.38
83.0603 C4H7N2+ 1 83.0604 -0.7
84.0683 C4H8N2+ 1 84.0682 0.73
85.0761 C4H9N2+ 1 85.076 0.66
86.06 C4H8NO+ 2 86.06 -0.31
91.0544 C7H7+ 1 91.0542 2.09
94.0652 C6H8N+ 1 94.0651 1.31
95.0605 C5H7N2+ 1 95.0604 1.68
97.0396 C4H5N2O+ 2 97.0396 -0.26
103.0542 C8H7+ 1 103.0542 -0.19
105.0699 C8H9+ 1 105.0699 -0.11
107.0491 C7H7O+ 3 107.0491 -0.66
107.0602 C6H7N2+ 1 107.0604 -1.33
109.0397 C5H5N2O+ 2 109.0396 0.67
109.0522 C6H7NO+ 3 109.0522 -0.41
109.076 C6H9N2+ 1 109.076 0.1
111.0554 C5H7N2O+ 2 111.0553 0.8
112.0757 C6H10NO+ 3 112.0757 -0.15
113.071 C5H9N2O+ 2 113.0709 0.86
114.0423 C4H6N2O2+ 2 114.0424 -0.58
117.0574 C8H7N+ 1 117.0573 0.65
117.0697 C9H9+ 2 117.0699 -1.59
118.065 C8H8N+ 1 118.0651 -1.06
119.0729 C8H9N+ 1 119.073 -0.06
120.0443 C7H6NO+ 3 120.0444 -0.52
120.0808 C8H10N+ 1 120.0808 0.3
121.076 C7H9N2+ 2 121.076 -0.47
122.0601 C7H8NO+ 3 122.06 0.18
123.0001 C7H4Cl+ 1 122.9996 3.81
123.0918 C7H11N2+ 3 123.0917 0.72
125.0153 C7H6Cl+ 2 125.0153 -0.03
127.0501 C5H7N2O2+ 2 127.0502 -1.09
128.0622 C10H8+ 2 128.0621 1.48
129.0697 C10H9+ 2 129.0699 -0.99
130.065 C9H8N+ 2 130.0651 -0.82
131.0492 C9H7O+ 4 131.0491 0.54
131.0728 C9H9N+ 2 131.073 -0.79
132.0444 C8H6NO+ 3 132.0444 0.23
132.0567 C9H8O+ 5 132.057 -1.64
132.0807 C9H10N+ 2 132.0808 -0.53
133.0524 C8H7NO+ 3 133.0522 1.28
133.0648 C9H9O+ 4 133.0648 0
134.06 C8H8NO+ 3 134.06 -0.41
135.0678 C8H9NO+ 3 135.0679 -0.38
136.0757 C8H10NO+ 3 136.0757 -0.02
138.0234 C8H7Cl+ 1 138.0231 2.29
139.031 C8H8Cl+ 2 139.0309 0.65
143.0733 C10H9N+ 2 143.073 2.7
144.0808 C10H10N+ 2 144.0808 0.16
145.0648 C10H9O+ 4 145.0648 0.11
145.0885 C10H11N+ 3 145.0886 -0.45
146.06 C9H8NO+ 5 146.06 -0.06
146.0964 C10H12N+ 3 146.0964 -0.22
147.0679 C9H9NO+ 5 147.0679 0.06
147.0805 C10H11O+ 4 147.0804 0.25
148.0756 C9H10NO+ 5 148.0757 -0.33
149.0152 C9H6Cl+ 3 149.0153 -0.56
150.0234 C9H7Cl+ 2 150.0231 2.1
151.031 C9H8Cl+ 2 151.0309 0.59
154.0653 C11H8N+ 2 154.0651 1.4
156.0807 C11H10N+ 3 156.0808 -0.53
157.0885 C11H11N+ 3 157.0886 -0.51
158.0598 C10H8NO+ 5 158.06 -1.69
158.0965 C11H12N+ 3 158.0964 0.19
158.9763 C7H5Cl2+ 2 158.9763 -0.03
159.0679 C10H9NO+ 6 159.0679 0.45
159.9841 C7H6Cl2+ 2 159.9841 -0.2
160.0756 C10H10NO+ 5 160.0757 -0.58
161.0835 C10H11NO+ 6 161.0835 -0.28
161.1074 C10H13N2+ 5 161.1073 0.54
162.0912 C10H12NO+ 6 162.0913 -0.63
162.1154 C10H14N2+ 4 162.1151 1.5
163.0309 C10H8Cl+ 3 163.0309 -0.09
163.0866 C9H11N2O+ 7 163.0866 -0.03
163.1229 C10H15N2+ 5 163.123 -0.18
164.0706 C9H10NO2+ 7 164.0706 0.02
167.0258 C9H8ClO+ 5 167.0258 0.13
167.0815 C8H11N2O2+ 7 167.0815 -0.09
169.9684 C8H4Cl2+ 1 169.9685 -0.2
170.9765 C8H5Cl2+ 2 170.9763 1.33
171.0674 C11H9NO+ 6 171.0679 -2.5
172.0756 C11H10NO+ 6 172.0757 -0.26
172.1122 C12H14N+ 3 172.1121 0.58
172.9555 C7H3Cl2O+ 2 172.9555 -0.01
173.0835 C11H11NO+ 6 173.0835 -0.15
174.0913 C11H12NO+ 6 174.0913 -0.04
174.9713 C7H5Cl2O+ 3 174.9712 0.72
175.0867 C10H11N2O+ 7 175.0866 0.78
175.0989 C11H13NO+ 7 175.0992 -1.42
175.123 C11H15N2+ 5 175.123 0.29
176.0943 C10H12N2O+ 8 176.0944 -0.51
176.1072 C11H14NO+ 6 176.107 1.38
177.1022 C10H13N2O+ 8 177.1022 -0.15
178.11 C10H14N2O+ 8 178.1101 -0.21
179.0256 C10H8ClO+ 5 179.0258 -1.48
184.0755 C12H10NO+ 7 184.0757 -0.78
184.992 C9H7Cl2+ 2 184.9919 0.23
185.9634 C8H4Cl2O+ 2 185.9634 -0.03
186.9712 C8H5Cl2O+ 3 186.9712 0.15
187.1225 C5H25Cl2O2+ 6 187.1226 -0.59
188.1069 C12H14NO+ 7 188.107 -0.28
189.1386 C12H17N2+ 6 189.1386 0.12
190.0863 C11H12NO2+ 7 190.0863 0.21
191.0261 C8H11Cl2N+ 5 191.0263 -0.83
191.0941 C11H13NO2+ 7 191.0941 -0.08
191.1177 C11H15N2O+ 8 191.1179 -0.91
192.1019 C11H14NO2+ 7 192.1019 -0.22
199.0078 C10H9Cl2+ 3 199.0076 1.21
200.107 C13H14NO+ 7 200.107 0.24
201.9946 C9H8Cl2O+ 4 201.9947 -0.5
202.9661 C8H5Cl2O2+ 4 202.9661 -0.2
203.037 C11H8ClN2+ 6 203.0371 -0.22
205.0529 C11H10ClN2+ 6 205.0527 1.18
205.0972 C11H13N2O2+ 8 205.0972 0.12
205.1337 C12H17N2O+ 8 205.1335 0.67
209.0364 C11H10ClO2+ 7 209.0364 0.07
215.1178 C13H15N2O+ 8 215.1179 -0.47
216.1019 C13H14NO2+ 7 216.1019 0.01
217.1335 C13H17N2O+ 8 217.1335 -0.2
218.1173 C13H16NO2+ 7 218.1176 -1.13
219.1127 C12H15N2O2+ 8 219.1128 -0.32
220.1205 C12H16N2O2+ 8 220.1206 -0.36
224.9983 C10H7Cl2N2+ 5 224.9981 1.15
226.0061 C10H8Cl2N2+ 7 226.0059 0.83
233.0475 C12H10ClN2O+ 7 233.0476 -0.4
234.1125 C13H16NO3+ 7 234.1125 0.13
235.144 C13H19N2O2+ 8 235.1441 -0.33
238.0058 C11H8Cl2N2+ 7 238.0059 -0.36
239.0142 C11H9Cl2N2+ 6 239.0137 1.84
244.0052 C11H10Cl2O2+ 7 244.0052 -0.16
247.0633 C13H12ClN2O+ 7 247.0633 0.17
255.0086 C11H9Cl2N2O+ 7 255.0086 -0.37
259.144 C15H19N2O2+ 8 259.1441 -0.47
267.0085 C12H9Cl2N2O+ 8 267.0086 -0.53
268.0168 C12H10Cl2N2O+ 7 268.0165 1.26
276.1462 C15H20N2O3+ 7 276.1468 -2.48
281.0241 C13H11Cl2N2O+ 8 281.0243 -0.7
295.0405 C14H13Cl2N2O+ 7 295.0399 1.72
311.035 C14H13Cl2N2O2+ 10 311.0349 0.31
378.0655 C22H15ClO4+ 9 378.0653 0.51
420.0762 C21H20Cl2NO4+ 5 420.0764 -0.4
446.1033 C22H22Cl2N3O3+ 5 446.1033 -0.02
487.129 C24H25Cl2N4O3+ 2 487.1298 -1.66
489.1458 C24H27Cl2N4O3+ 2 489.1455 0.67
531.1568 C26H29Cl2N4O4+ 1 531.156 1.43
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
54.0338 37858.4 10
55.0178 4250.8 1
55.0416 6231.6 1
55.0544 4021.6 1
56.0495 53105.6 15
58.0651 22239 6
68.0368 38485.5 11
68.0493 7737.8 2
69.0447 261631 75
70.0651 142892.2 41
71.0603 197836.3 57
80.0495 5930.1 1
81.0447 716425 207
82.0525 3448851.2 999
83.0603 90752.4 26
84.0683 4666.2 1
85.0761 7606.9 2
86.06 197348.5 57
91.0544 7184.4 2
94.0652 8613.5 2
95.0605 15439.9 4
97.0396 7773.2 2
103.0542 7896.8 2
105.0699 13145.7 3
107.0491 28619.1 8
107.0602 22529.1 6
109.0397 12106.3 3
109.0522 6426 1
109.076 18546.7 5
111.0554 10797.2 3
112.0757 918089.9 265
113.071 28096 8
114.0423 30221.1 8
117.0574 8111.7 2
117.0697 15493.7 4
118.065 20657.6 5
119.0729 11961.3 3
120.0443 44222.7 12
120.0808 44200 12
121.076 5079.4 1
122.0601 93656.8 27
123.0001 4938.8 1
123.0918 9755.4 2
125.0153 4494.7 1
127.0501 17732.9 5
128.0622 4428.1 1
129.0697 18556 5
130.065 31191.4 9
131.0492 10591.5 3
131.0728 15288.4 4
132.0444 5899.9 1
132.0567 15690.5 4
132.0807 41672.6 12
133.0524 6716.2 1
133.0648 14951.2 4
134.06 95947.9 27
135.0678 753912.2 218
136.0757 231820.9 67
138.0234 3463.9 1
139.031 9731.6 2
143.0733 4805.8 1
144.0808 128521.3 37
145.0648 20884 6
145.0885 59695.7 17
146.06 69137.5 20
146.0964 157371.2 45
147.0679 17375.2 5
147.0805 7895.3 2
148.0756 524376.8 151
149.0152 7201.6 2
150.0234 11354.1 3
151.031 7678.9 2
154.0653 4788.9 1
156.0807 29215.1 8
157.0885 7436.5 2
158.0598 3622.6 1
158.0965 55648.9 16
158.9763 202981.7 58
159.0679 11304.5 3
159.9841 14278.5 4
160.0756 59244.9 17
161.0835 18707.1 5
161.1074 7779.6 2
162.0912 60241.4 17
162.1154 5983.6 1
163.0309 55190.2 15
163.0866 6672.1 1
163.1229 63549.1 18
164.0706 11746.5 3
167.0258 65504.4 18
167.0815 409096.4 118
169.9684 118816.5 34
170.9765 7844 2
171.0674 5525.8 1
172.0756 103030 29
172.1122 21553.3 6
172.9555 171098 49
173.0835 18950.5 5
174.0913 537513.6 155
174.9713 5820.8 1
175.0867 10078.5 2
175.0989 4680.3 1
175.123 11568.2 3
176.0943 33551.6 9
176.1072 4365.9 1
177.1022 847676.9 245
178.11 228679.2 66
179.0256 19576.7 5
184.0755 3603.1 1
184.992 199789.3 57
185.9634 495166.6 143
186.9712 37219.3 10
187.1225 5077.8 1
188.1069 39306.8 11
189.1386 93322 27
190.0863 18246.7 5
191.0261 5639.5 1
191.0941 17403.9 5
191.1177 21466 6
192.1019 107724.1 31
199.0078 9037 2
200.107 82169.6 23
201.9946 28794.7 8
202.9661 46243.7 13
203.037 105731.1 30
205.0529 5495.3 1
205.0972 31234 9
205.1337 40617.5 11
209.0364 94448.8 27
215.1178 32603.8 9
216.1019 161909.1 46
217.1335 426980.3 123
218.1173 37278.9 10
219.1127 549332.9 159
220.1205 216158.2 62
224.9983 8429.2 2
226.0061 10823.8 3
233.0475 23596.5 6
234.1125 65484.2 18
235.144 144782.7 41
238.0058 244981.5 70
239.0142 23285.8 6
244.0052 562802.6 163
247.0633 76995.5 22
255.0086 642905.4 186
259.144 20709.1 5
267.0085 317010.7 91
268.0168 26409.1 7
276.1462 4770.9 1
281.0241 64083.9 18
295.0405 5958.3 1
311.035 65178.5 18
378.0655 71823.4 20
420.0762 29826.6 8
446.1033 44657.7 12
487.129 9615.1 2
489.1458 295698.6 85
531.1568 176969.4 51
//
