ACCESSION: MSBNK-LCSB-LU031802
RECORD_TITLE: Cyproterone acetate; LC-ESI-QFT; MS2; CE: 30; 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 318
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 9566
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9564
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Cyproterone acetate
CH$NAME: [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H29ClO4
CH$EXACT_MASS: 416.1754
CH$SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
CH$IUPAC: InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
CH$LINK: CAS
427-51-0
CH$LINK: CHEBI
50743
CH$LINK: KEGG
D01368
CH$LINK: PUBCHEM
CID:9880
CH$LINK: INCHIKEY
UWFYSQMTEOIJJG-FDTZYFLXSA-N
CH$LINK: CHEMSPIDER
9496
AC$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 30
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$CHROMATOGRAPHY: RETENTION_TIME 18.263 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 417.1827
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4373561.375
MS$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$SPLASH: splash10-092a-0896100000-b91e378dc8d35d260804
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.71
59.0491 C3H7O+ 1 59.0491 -0.13
67.0542 C5H7+ 1 67.0542 -0.99
69.0333 C4H5O+ 1 69.0335 -2.93
69.0698 C5H9+ 1 69.0699 -0.95
71.049 C4H7O+ 1 71.0491 -1.62
79.0541 C6H7+ 1 79.0542 -2.11
81.0699 C6H9+ 1 81.0699 -0.06
83.0491 C5H7O+ 1 83.0491 -0.57
85.0282 C4H5O2+ 1 85.0284 -2.26
85.0649 C5H9O+ 1 85.0648 1.41
91.0542 C7H7+ 1 91.0542 -0.42
93.0699 C7H9+ 1 93.0699 0.04
95.049 C6H7O+ 1 95.0491 -1.1
95.0856 C7H11+ 1 95.0855 0.41
97.0649 C6H9O+ 1 97.0648 0.86
99.0806 C6H11O+ 1 99.0804 1.53
105.0699 C8H9+ 1 105.0699 0.4
107.049 C7H7O+ 1 107.0491 -1.44
107.0856 C8H11+ 1 107.0855 0.47
109.0647 C7H9O+ 1 109.0648 -0.5
109.1012 C8H13+ 1 109.1012 -0.09
111.0805 C7H11O+ 1 111.0804 0.61
117.0699 C9H9+ 1 117.0699 -0.09
119.0855 C9H11+ 1 119.0855 -0.02
121.0648 C8H9O+ 1 121.0648 -0.13
121.1012 C9H13+ 1 121.1012 -0.14
123.0804 C8H11O+ 1 123.0804 -0.68
123.1167 C9H15+ 1 123.1168 -0.63
129.0697 C10H9+ 1 129.0699 -1.58
131.0856 C10H11+ 1 131.0855 0.59
133.1012 C10H13+ 1 133.1012 0.05
135.0803 C9H11O+ 1 135.0804 -0.74
135.1168 C10H15+ 1 135.1168 -0.13
141.0464 C8H10Cl+ 1 141.0466 -0.95
141.0697 C11H9+ 2 141.0699 -1.53
143.0855 C11H11+ 1 143.0855 0.12
145.0648 C10H9O+ 1 145.0648 0.11
145.1012 C11H13+ 1 145.1012 0.47
147.0804 C10H11O+ 2 147.0804 -0.58
147.1169 C11H15+ 1 147.1168 0.19
149.0962 C10H13O+ 1 149.0961 0.59
151.1116 C10H15O+ 2 151.1117 -0.9
153.0464 C9H10Cl+ 1 153.0466 -0.77
155.0257 C8H8ClO+ 1 155.0258 -0.97
155.0621 C9H12Cl+ 1 155.0622 -0.43
155.0854 C12H11+ 2 155.0855 -0.87
157.0416 C8H10ClO+ 1 157.0415 0.64
157.0648 C11H9O+ 2 157.0648 0.11
157.1012 C12H13+ 2 157.1012 -0.04
159.0807 C11H11O+ 1 159.0804 1.58
159.1169 C12H15+ 2 159.1168 0.38
161.0961 C11H13O+ 2 161.0961 -0.2
161.1324 C12H17+ 2 161.1325 -0.72
163.0307 C10H8Cl+ 1 163.0309 -1.4
163.075 C10H11O2+ 2 163.0754 -2.17
163.1116 C11H15O+ 2 163.1117 -0.81
165.0467 C10H10Cl+ 1 165.0466 1.06
167.0261 C9H8ClO+ 1 167.0258 1.5
167.0618 C10H12Cl+ 1 167.0622 -2.39
167.0855 C13H11+ 2 167.0855 0.13
169.0414 C9H10ClO+ 1 169.0415 -0.38
169.1012 C13H13+ 2 169.1012 0.07
171.0808 C12H11O+ 1 171.0804 2.38
171.1169 C13H15+ 2 171.1168 0.37
173.096 C12H13O+ 2 173.0961 -0.52
173.1325 C13H17+ 2 173.1325 0.23
175.0755 C11H11O2+ 2 175.0754 0.88
175.1118 C12H15O+ 2 175.1117 0.57
177.0468 C11H10Cl+ 1 177.0466 1.18
177.1272 C12H17O+ 2 177.1274 -0.95
179.0258 C10H8ClO+ 1 179.0258 -0.03
179.0856 C14H11+ 2 179.0855 0.4
181.0415 C10H10ClO+ 1 181.0415 0.09
181.0779 C11H14Cl+ 1 181.0779 0.21
181.1012 C14H13+ 2 181.1012 0.26
183.0572 C10H12ClO+ 1 183.0571 0.63
183.0805 C13H11O+ 2 183.0804 0.34
183.1171 C14H15+ 2 183.1168 1.55
184.1248 C14H16+ 2 184.1247 1.06
185.0961 C13H13O+ 2 185.0961 0.13
185.1324 C14H17+ 2 185.1325 -0.66
187.0757 C12H11O2+ 2 187.0754 1.69
187.1122 C13H15O+ 2 187.1117 2.37
189.0465 C12H10Cl+ 1 189.0466 -0.21
189.0911 C12H13O2+ 2 189.091 0.26
189.1274 C13H17O+ 2 189.1274 0.13
191.0259 C11H8ClO+ 1 191.0258 0.52
191.0622 C12H12Cl+ 1 191.0622 -0.24
193.0418 C11H10ClO+ 1 193.0415 1.75
193.0776 C12H14Cl+ 1 193.0779 -1.54
193.1015 C15H13+ 2 193.1012 1.59
195.0571 C11H12ClO+ 1 195.0571 -0.02
195.08 C14H11O+ 2 195.0804 -2.48
195.117 C15H15+ 2 195.1168 0.84
196.1245 C15H16+ 2 196.1247 -1
197.0964 C14H13O+ 2 197.0961 1.31
197.1324 C15H17+ 2 197.1325 -0.36
199.1117 C14H15O+ 2 199.1117 -0.41
201.1275 C14H17O+ 2 201.1274 0.63
203.0621 C13H12Cl+ 1 203.0622 -0.55
205.0416 C12H10ClO+ 1 205.0415 0.82
205.078 C13H14Cl+ 1 205.0779 0.85
205.1015 C16H13+ 2 205.1012 1.34
207.0573 C12H12ClO+ 1 207.0571 0.79
207.1165 C16H15+ 2 207.1168 -1.42
209.0966 C15H13O+ 2 209.0961 2.33
209.1323 C16H17+ 2 209.1325 -0.77
211.1115 C15H15O+ 2 211.1117 -0.97
213.1277 C15H17O+ 2 213.1274 1.46
215.0617 C14H12Cl+ 1 215.0622 -2.14
217.0778 C14H14Cl+ 1 217.0779 -0.39
217.1016 C17H13+ 2 217.1012 1.97
218.1096 C17H14+ 2 218.109 2.76
219.0573 C13H12ClO+ 1 219.0571 0.89
219.0934 C14H16Cl+ 1 219.0935 -0.34
219.1172 C17H15+ 2 219.1168 1.72
220.1248 C17H16+ 2 220.1247 0.7
221.0728 C13H14ClO+ 1 221.0728 0.17
221.1323 C17H17+ 2 221.1325 -0.73
223.1118 C16H15O+ 2 223.1117 0.39
223.1481 C17H19+ 2 223.1481 0.01
225.1277 C16H17O+ 2 225.1274 1.52
227.0626 C15H12Cl+ 1 227.0622 1.8
227.1067 C15H15O2+ 2 227.1067 0.11
229.0779 C15H14Cl+ 1 229.0779 0.37
231.0578 C14H12ClO+ 1 231.0571 2.96
231.0935 C15H16Cl+ 1 231.0935 0.08
231.1168 C18H15+ 2 231.1168 -0.21
232.1253 C18H16+ 2 232.1247 2.71
233.0732 C14H14ClO+ 1 233.0728 2
233.1326 C18H17+ 2 233.1325 0.56
234.1414 C18H18+ 2 234.1403 4.49
235.0888 C14H16ClO+ 1 235.0884 1.58
235.1114 C17H15O+ 2 235.1117 -1.5
235.1484 C18H19+ 2 235.1481 1.19
236.1557 C18H20+ 2 236.156 -1.25
237.1275 C17H17O+ 2 237.1274 0.36
237.1639 C18H21+ 2 237.1638 0.32
238.1346 C17H18O+ 2 238.1352 -2.76
241.0777 C16H14Cl+ 1 241.0779 -0.84
243.0575 C15H12ClO+ 1 243.0571 1.63
243.0938 C16H16Cl+ 1 243.0935 1.1
244.101 C16H17Cl+ 1 244.1013 -1.32
245.0729 C15H14ClO+ 1 245.0728 0.42
245.1093 C16H18Cl+ 1 245.1092 0.76
245.1325 C19H17+ 2 245.1325 -0.02
246.1403 C19H18+ 2 246.1403 -0.06
247.1114 C18H15O+ 2 247.1117 -1.3
247.1481 C19H19+ 2 247.1481 -0.16
248.1205 C18H16O+ 2 248.1196 3.65
248.1551 C19H20+ 2 248.156 -3.39
249.1275 C18H17O+ 2 249.1274 0.47
249.1639 C19H21+ 2 249.1638 0.56
250.1353 C18H18O+ 2 250.1352 0.31
250.1718 C19H22+ 2 250.1716 0.82
251.1428 C18H19O+ 2 251.143 -1.07
251.1792 C19H23+ 2 251.1794 -0.8
252.1507 C18H20O+ 2 252.1509 -0.74
253.1587 C18H21O+ 2 253.1587 0.19
255.0941 C17H16Cl+ 1 255.0935 2.48
257.0721 C16H14ClO+ 1 257.0728 -2.68
257.1088 C17H18Cl+ 1 257.1092 -1.41
259.0881 C16H16ClO+ 1 259.0884 -1.09
259.1482 C20H19+ 2 259.1481 0.38
260.1556 C20H20+ 2 260.156 -1.3
261.1272 C19H17O+ 2 261.1274 -0.72
261.1639 C20H21+ 2 261.1638 0.42
262.1352 C19H18O+ 2 262.1352 -0.17
262.1721 C20H22+ 2 262.1716 1.77
263.1431 C19H19O+ 2 263.143 0.37
264.151 C19H20O+ 2 264.1509 0.33
265.1587 C19H21O+ 2 265.1587 -0.06
267.0937 C18H16Cl+ 1 267.0935 0.88
269.0725 C17H14ClO+ 1 269.0728 -0.98
269.1082 C18H18Cl+ 1 269.1092 -3.62
270.14 C21H18+ 2 270.1403 -1.08
271.0883 C17H16ClO+ 1 271.0884 -0.6
271.1239 C18H20Cl+ 1 271.1248 -3.34
273.1036 C17H18ClO+ 1 273.1041 -1.68
275.1433 C20H19O+ 2 275.143 0.78
275.1792 C21H23+ 2 275.1794 -0.69
277.1588 C20H21O+ 2 277.1587 0.26
278.1665 C20H22O+ 2 278.1665 0
279.1744 C20H23O+ 2 279.1743 0.07
281.1095 C19H18Cl+ 1 281.1092 1.07
285.1041 C18H18ClO+ 1 285.1041 0.08
285.164 C22H21+ 2 285.1638 0.78
288.1506 C21H20O+ 2 288.1509 -0.9
295.1255 C20H20Cl+ 1 295.1248 2.37
297.1406 C20H22Cl+ 1 297.1405 0.64
299.12 C19H20ClO+ 1 299.1197 0.79
303.1744 C22H23O+ 2 303.1743 0.12
306.1621 C21H22O2+ 2 306.1614 2.33
313.1355 C20H22ClO+ 1 313.1354 0.27
314.1433 C20H23ClO+ 1 314.1432 0.23
315.151 C20H24ClO+ 1 315.151 0.01
321.185 C22H25O2+ 2 321.1849 0.38
339.151 C22H24ClO+ 1 339.151 -0.14
357.1617 C22H26ClO2+ 1 357.1616 0.34
417.1829 C24H30ClO4+ 1 417.1827 0.55
PK$NUM_PEAK: 201
PK$PEAK: m/z int. rel.int.
55.0178 3263.6 10
59.0491 4892.3 15
67.0542 4628.9 14
69.0333 4664.7 14
69.0698 3916.4 12
71.049 4077.3 12
79.0541 3083.9 9
81.0699 17655.1 54
83.0491 4273.5 13
85.0282 10248.3 31
85.0649 13482.3 41
91.0542 10092.8 31
93.0699 21051.3 65
95.049 10119.5 31
95.0856 17743.1 55
97.0649 15109.7 46
99.0806 12971.8 40
105.0699 21951.5 68
107.049 3453.9 10
107.0856 35321.1 109
109.0647 6925.5 21
109.1012 15672.3 48
111.0805 2642.9 8
117.0699 4914.4 15
119.0855 28988.1 89
121.0648 21697.1 67
121.1012 31138.4 96
123.0804 9336.5 28
123.1167 9381.9 29
129.0697 6749.4 20
131.0856 33346.8 103
133.1012 131589.1 408
135.0803 9255.3 28
135.1168 11919.4 36
141.0464 5311.9 16
141.0697 4190.2 13
143.0855 18530 57
145.0648 20175.6 62
145.1012 74809.5 232
147.0804 32645 101
147.1169 251038 779
149.0962 13412.6 41
151.1116 11139.7 34
153.0464 4233 13
155.0257 5396.7 16
155.0621 5109 15
155.0854 13928.3 43
157.0416 17503.1 54
157.0648 3688.2 11
157.1012 27671.6 85
159.0807 15047.8 46
159.1169 31585.7 98
161.0961 14134.9 43
161.1324 4690.4 14
163.0307 2875.2 8
163.075 6223.2 19
163.1116 14396.4 44
165.0467 4545.3 14
167.0261 11110.3 34
167.0618 3834.5 11
167.0855 4708.8 14
169.0414 9701.1 30
169.1012 18554 57
171.0808 18471.6 57
171.1169 24133.8 74
173.096 15002.3 46
173.1325 6623.3 20
175.0755 6117 18
175.1118 71043.5 220
177.0468 15495.3 48
177.1272 13576.8 42
179.0258 3992.4 12
179.0856 3699.4 11
181.0415 58980.8 183
181.0779 36462.7 113
181.1012 11601.6 36
183.0572 26136.6 81
183.0805 5525.9 17
183.1171 34186.8 106
184.1248 2320.3 7
185.0961 39658.2 123
185.1324 6089.4 18
187.0757 15177.9 47
187.1122 11667.2 36
189.0465 8511.3 26
189.0911 10879.4 33
189.1274 22319.3 69
191.0259 6277.9 19
191.0622 7018.8 21
193.0418 15961.2 49
193.0776 4026.1 12
193.1015 11423.7 35
195.0571 22003.3 68
195.08 5221.6 16
195.117 23084.7 71
196.1245 4919.5 15
197.0964 14900 46
197.1324 12720.3 39
199.1117 11200.8 34
201.1275 45568.5 141
203.0621 7894.8 24
205.0416 58246.2 180
205.078 6253.1 19
205.1015 4639 14
207.0573 15276.4 47
207.1165 10928.5 33
209.0966 11767.4 36
209.1323 9647.6 29
211.1115 6187.2 19
213.1277 7394.4 22
215.0617 6413.9 19
217.0778 8288.6 25
217.1016 2583.4 8
218.1096 2718.2 8
219.0573 50725.9 157
219.0934 7742.7 24
219.1172 15569.7 48
220.1248 5107.7 15
221.0728 8578.1 26
221.1323 22722.8 70
223.1118 11098 34
223.1481 4687.3 14
225.1277 7421.2 23
227.0626 3668.5 11
227.1067 12870 39
229.0779 6543.7 20
231.0578 5359.8 16
231.0935 8366.4 25
231.1168 6703.9 20
232.1253 3115.4 9
233.0732 3984.6 12
233.1326 14096.9 43
234.1414 2762.2 8
235.0888 19568.5 60
235.1114 15503.1 48
235.1484 35231 109
236.1557 5123.3 15
237.1275 27485 85
237.1639 18624.1 57
238.1346 3304.2 10
241.0777 2814.4 8
243.0575 2427.3 7
243.0938 5562.3 17
244.101 5493.2 17
245.0729 9654.6 29
245.1093 9251.3 28
245.1325 10177.7 31
246.1403 9624 29
247.1114 5325 16
247.1481 13344.7 41
248.1205 3416.5 10
248.1551 4602.9 14
249.1275 14623.5 45
249.1639 22520.1 69
250.1353 8579.1 26
250.1718 12381.5 38
251.1428 32084.9 99
251.1792 19566.9 60
252.1507 3582.1 11
253.1587 8651 26
255.0941 12277.7 38
257.0721 3133.9 9
257.1088 11154.3 34
259.0881 4713.3 14
259.1482 8609.7 26
260.1556 13330.1 41
261.1272 5431.2 16
261.1639 73811.4 229
262.1352 4170.4 12
262.1721 4246.3 13
263.1431 61659.7 191
264.151 10119.9 31
265.1587 3057.6 9
267.0937 3618.4 11
269.0725 6303.7 19
269.1082 4483.5 13
270.14 3306.1 10
271.0883 5526.9 17
271.1239 12812.6 39
273.1036 11441.5 35
275.1433 6663.4 20
275.1792 14233.6 44
277.1588 121892.9 378
278.1665 99749.3 309
279.1744 321917.8 999
281.1095 6237.1 19
285.1041 6261.3 19
285.164 8432.6 26
288.1506 8183.9 25
295.1255 4851.6 15
297.1406 29940.5 92
299.12 38914.4 120
303.1744 87291.9 270
306.1621 4805 14
313.1355 266702.4 827
314.1433 181581.8 563
315.151 168482.8 522
321.185 216937.9 673
339.151 37291.2 115
357.1617 238030.8 738
417.1829 208569 647
//
