ACCESSION: MSBNK-LCSB-LU031804
RECORD_TITLE: Cyproterone acetate; LC-ESI-QFT; MS2; CE: 60; 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 9587
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9585
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 3670631.5
MS$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$SPLASH: splash10-053v-1940000000-71bd3ad3854d9ec228f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.25
55.0179 C3H3O+ 1 55.0178 0.61
55.0543 C4H7+ 1 55.0542 1.29
57.07 C4H9+ 1 57.0699 1.95
59.0492 C3H7O+ 1 59.0491 0.58
65.0385 C5H5+ 1 65.0386 -1.12
67.0542 C5H7+ 1 67.0542 -0.99
69.0335 C4H5O+ 1 69.0335 0.5
69.0699 C5H9+ 1 69.0699 0.49
71.0491 C4H7O+ 1 71.0491 -0.44
79.0542 C6H7+ 1 79.0542 -0.76
81.0699 C6H9+ 1 81.0699 0.03
83.0491 C5H7O+ 1 83.0491 -0.66
85.0283 C4H5O2+ 1 85.0284 -0.91
85.0648 C5H9O+ 1 85.0648 -0.21
91.0542 C7H7+ 1 91.0542 -0.09
93.0699 C7H9+ 1 93.0699 0.53
95.0492 C6H7O+ 1 95.0491 0.34
95.0855 C7H11+ 1 95.0855 0.09
97.0649 C6H9O+ 1 97.0648 1.26
103.0542 C8H7+ 1 103.0542 -0.19
105.0699 C8H9+ 1 105.0699 0.26
107.0491 C7H7O+ 1 107.0491 -0.8
107.0855 C8H11+ 1 107.0855 -0.17
109.0648 C7H9O+ 1 109.0648 0.48
109.1012 C8H13+ 1 109.1012 0.54
111.0804 C7H11O+ 1 111.0804 -0.01
115.0543 C9H7+ 1 115.0542 0.7
116.062 C9H8+ 1 116.0621 -0.25
117.0698 C9H9+ 1 117.0699 -0.48
119.0494 C8H7O+ 1 119.0491 2.17
119.0855 C9H11+ 1 119.0855 0.05
121.0648 C8H9O+ 1 121.0648 0.38
121.1012 C9H13+ 1 121.1012 0.49
123.0804 C8H11O+ 1 123.0804 -0.25
127.0308 C7H8Cl+ 1 127.0309 -1.18
128.062 C10H8+ 1 128.0621 -0.18
129.0699 C10H9+ 1 129.0699 -0.04
130.0778 C10H10+ 1 130.0777 0.8
131.0492 C9H7O+ 1 131.0491 0.42
131.0856 C10H11+ 1 131.0855 0.7
132.0571 C9H8O+ 1 132.057 1.13
133.0649 C9H9O+ 1 133.0648 0.92
133.1012 C10H13+ 1 133.1012 -0.18
135.0805 C9H11O+ 1 135.0804 0.5
135.1171 C10H15+ 1 135.1168 1.68
139.031 C8H8Cl+ 1 139.0309 0.98
141.0698 C11H9+ 1 141.0699 -0.34
142.0778 C11H10+ 1 142.0777 0.86
143.0856 C11H11+ 1 143.0855 0.55
144.057 C10H8O+ 1 144.057 0.09
144.0935 C11H12+ 1 144.0934 0.99
145.0647 C10H9O+ 2 145.0648 -0.42
145.1012 C11H13+ 1 145.1012 0.16
146.0727 C10H10O+ 1 146.0726 0.55
147.0803 C10H11O+ 2 147.0804 -0.69
147.1168 C11H15+ 2 147.1168 0.09
149.096 C10H13O+ 2 149.0961 -0.33
151.0309 C9H8Cl+ 1 151.0309 0.29
151.1121 C10H15O+ 1 151.1117 2.64
152.0618 C12H8+ 2 152.0621 -1.55
153.0465 C9H10Cl+ 1 153.0466 -0.27
153.0697 C12H9+ 2 153.0699 -1.22
154.0777 C12H10+ 2 154.0777 0.2
155.026 C8H8ClO+ 1 155.0258 1.4
155.0608 C9H12Cl+ 1 155.0622 -8.79
155.0855 C12H11+ 2 155.0855 -0.08
156.0935 C12H12+ 2 156.0934 0.82
157.0648 C11H9O+ 2 157.0648 -0.18
157.1012 C12H13+ 2 157.1012 -0.04
158.0728 C11H10O+ 2 158.0726 0.9
159.0805 C11H11O+ 2 159.0804 0.24
159.1169 C12H15+ 2 159.1168 0.19
160.0885 C11H12O+ 1 160.0883 1.31
161.0961 C11H13O+ 2 161.0961 -0.01
163.0311 C10H8Cl+ 1 163.0309 1.13
165.0467 C10H10Cl+ 1 165.0466 1.15
165.0699 C13H9+ 2 165.0699 0.09
166.0776 C13H10+ 2 166.0777 -0.81
167.0263 C9H8ClO+ 1 167.0258 3.05
167.0624 C10H12Cl+ 1 167.0622 1.26
167.0856 C13H11+ 2 167.0855 0.31
168.0932 C13H12+ 2 168.0934 -0.95
169.0417 C9H10ClO+ 1 169.0415 1.33
169.0644 C12H9O+ 2 169.0648 -2.41
169.1011 C13H13+ 2 169.1012 -0.74
170.0726 C12H10O+ 2 170.0726 -0.13
170.1092 C13H14+ 2 170.109 1.43
171.0805 C12H11O+ 2 171.0804 0.6
171.1169 C13H15+ 2 171.1168 0.28
172.0882 C12H12O+ 2 172.0883 -0.18
173.0963 C12H13O+ 2 173.0961 1.25
175.0312 C11H8Cl+ 1 175.0309 1.94
175.1119 C12H15O+ 2 175.1117 0.92
177.0466 C11H10Cl+ 1 177.0466 0.32
178.0177 C10H7ClO+ 1 178.018 -1.5
178.078 C14H10+ 2 178.0777 1.49
179.026 C10H8ClO+ 1 179.0258 0.99
179.0619 C11H12Cl+ 1 179.0622 -1.87
179.0856 C14H11+ 2 179.0855 0.14
180.0934 C14H12+ 2 180.0934 0.07
181.0413 C10H10ClO+ 1 181.0415 -0.92
181.0644 C13H9O+ 2 181.0648 -1.97
181.0781 C11H14Cl+ 1 181.0779 1.14
181.1011 C14H13+ 2 181.1012 -0.33
182.0723 C13H10O+ 2 182.0726 -1.6
182.1093 C14H14+ 2 182.109 1.62
183.0804 C13H11O+ 2 183.0804 -0.24
183.1169 C14H15+ 2 183.1168 0.13
184.0884 C13H12O+ 2 184.0883 0.53
184.1252 C14H16+ 2 184.1247 2.88
185.0959 C13H13O+ 2 185.0961 -0.78
185.1327 C14H17+ 2 185.1325 1.32
186.1046 C13H14O+ 1 186.1039 3.76
187.1119 C13H15O+ 2 187.1117 0.99
189.0461 C12H10Cl+ 1 189.0466 -2.47
190.0773 C15H10+ 2 190.0777 -1.91
191.0255 C11H8ClO+ 1 191.0258 -1.48
191.0625 C12H12Cl+ 1 191.0622 1.51
191.0857 C15H11+ 2 191.0855 1.08
192.0933 C15H12+ 2 192.0934 -0.02
193.0415 C11H10ClO+ 1 193.0415 -0.07
193.0786 C12H14Cl+ 1 193.0779 3.76
193.1013 C15H13+ 2 193.1012 0.72
194.0727 C14H10O+ 2 194.0726 0.24
194.1092 C15H14+ 2 194.109 0.82
195.0807 C14H11O+ 2 195.0804 1.2
195.1169 C15H15+ 2 195.1168 0.29
196.0883 C14H12O+ 2 196.0883 0.13
196.1251 C15H16+ 2 196.1247 2.03
197.0964 C14H13O+ 2 197.0961 1.39
197.1327 C15H17+ 2 197.1325 1.35
199.1119 C14H15O+ 2 199.1117 0.74
201.0464 C13H10Cl+ 1 201.0466 -0.6
202.0778 C16H10+ 2 202.0777 0.3
203.0626 C13H12Cl+ 1 203.0622 2.01
203.0858 C16H11+ 2 203.0855 1.15
204.0931 C16H12+ 2 204.0934 -1.22
205.0418 C12H10ClO+ 1 205.0415 1.64
205.1012 C16H13+ 2 205.1012 0.07
206.1093 C16H14+ 2 206.109 1.21
207.058 C12H12ClO+ 1 207.0571 4.18
207.0807 C15H11O+ 2 207.0804 1.34
207.1171 C16H15+ 2 207.1168 1.3
208.0881 C15H12O+ 2 208.0883 -0.98
208.1249 C16H16+ 2 208.1247 1.32
209.0962 C15H13O+ 2 209.0961 0.36
209.1326 C16H17+ 2 209.1325 0.39
210.104 C15H14O+ 2 210.1039 0.31
210.1407 C16H18+ 2 210.1403 1.8
211.1123 C15H15O+ 2 211.1117 2.5
211.1484 C16H19+ 2 211.1481 1.52
215.0624 C14H12Cl+ 1 215.0622 0.91
215.0857 C17H11+ 2 215.0855 0.88
216.0935 C17H12+ 2 216.0934 0.9
217.0779 C14H14Cl+ 1 217.0779 0.1
217.1013 C17H13+ 2 217.1012 0.71
218.109 C17H14+ 2 218.109 -0.18
219.0573 C13H12ClO+ 1 219.0571 1.03
219.0812 C16H11O+ 2 219.0804 3.5
219.0936 C14H16Cl+ 1 219.0935 0.5
219.1169 C17H15+ 2 219.1168 0.26
220.0886 C16H12O+ 2 220.0883 1.71
220.1246 C17H16+ 2 220.1247 -0.2
221.0959 C16H13O+ 2 221.0961 -0.9
221.1325 C17H17+ 2 221.1325 0.31
222.1039 C16H14O+ 2 222.1039 -0.04
222.1405 C17H18+ 2 222.1403 0.81
223.1122 C16H15O+ 2 223.1117 2.24
223.1484 C17H19+ 2 223.1481 1.45
224.1195 C16H16O+ 2 224.1196 -0.41
225.1281 C16H17O+ 2 225.1274 3.28
229.0786 C15H14Cl+ 1 229.0779 3.17
229.1017 C18H13+ 2 229.1012 2.27
230.1094 C18H14+ 2 230.109 1.82
231.0944 C15H16Cl+ 1 231.0935 3.72
231.1169 C18H15+ 2 231.1168 0.12
232.1245 C18H16+ 2 232.1247 -0.84
233.0965 C17H13O+ 2 233.0961 1.58
233.1325 C18H17+ 2 233.1325 -0.03
234.104 C17H14O+ 2 234.1039 0.36
234.1403 C18H18+ 2 234.1403 -0.01
235.1117 C17H15O+ 2 235.1117 -0.08
235.1481 C18H19+ 2 235.1481 -0.05
236.1199 C17H16O+ 2 236.1196 1.24
236.1561 C18H20+ 2 236.156 0.43
237.1275 C17H17O+ 2 237.1274 0.42
237.1635 C18H21+ 2 237.1638 -1.16
243.0935 C16H16Cl+ 1 243.0935 -0.16
243.1168 C19H15+ 2 243.1168 -0.06
244.1011 C16H17Cl+ 1 244.1013 -0.82
244.1251 C19H16+ 2 244.1247 1.77
245.1324 C19H17+ 2 245.1325 -0.45
246.1035 C18H14O+ 2 246.1039 -1.7
246.14 C19H18+ 2 246.1403 -1.17
247.1119 C18H15O+ 2 247.1117 0.68
247.148 C19H19+ 2 247.1481 -0.34
248.1198 C18H16O+ 2 248.1196 0.94
249.1272 C18H17O+ 2 249.1274 -0.75
249.1632 C19H21+ 2 249.1638 -2.44
250.1349 C18H18O+ 2 250.1352 -1.09
250.172 C19H22+ 2 250.1716 1.56
251.1428 C18H19O+ 2 251.143 -0.89
251.1795 C19H23+ 2 251.1794 0.29
255.0944 C17H16Cl+ 1 255.0935 3.62
255.1169 C20H15+ 2 255.1168 0.12
259.1478 C20H19+ 2 259.1481 -1.27
260.1566 C20H20+ 2 260.156 2.45
261.128 C19H17O+ 2 261.1274 2.44
261.164 C20H21+ 2 261.1638 0.77
262.1354 C19H18O+ 2 262.1352 0.76
263.1432 C19H19O+ 2 263.143 0.6
264.1505 C19H20O+ 2 264.1509 -1.4
265.1594 C19H21O+ 2 265.1587 2.82
269.0733 C17H14ClO+ 1 269.0728 1.96
271.0886 C17H16ClO+ 1 271.0884 0.52
273.1277 C20H17O+ 2 273.1274 0.98
277.159 C20H21O+ 2 277.1587 1.25
278.1665 C20H22O+ 2 278.1665 -0.22
279.1745 C20H23O+ 2 279.1743 0.4
299.1195 C19H20ClO+ 1 299.1197 -0.84
313.1355 C20H22ClO+ 1 313.1354 0.56
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
53.0386 4679.8 32
55.0179 11421.1 79
55.0543 17243.8 119
57.07 4071.5 28
59.0492 5186.9 35
65.0385 3999 27
67.0542 28129.4 194
69.0335 7568.5 52
69.0699 5658 39
71.0491 3194.6 22
79.0542 28811.9 199
81.0699 28250.4 195
83.0491 5084.9 35
85.0283 5984.2 41
85.0648 2744.3 18
91.0542 84186.5 582
93.0699 48643.4 336
95.0492 14953.8 103
95.0855 17688.6 122
97.0649 8223.1 56
103.0542 8431.9 58
105.0699 144344.9 999
107.0491 10981 75
107.0855 27934 193
109.0648 12268.4 84
109.1012 7801.3 53
111.0804 4492.1 31
115.0543 17173.6 118
116.062 4777.3 33
117.0698 45221.7 312
119.0494 5138.8 35
119.0855 57063.1 394
121.0648 33649.8 232
121.1012 14701.4 101
123.0804 3771.7 26
127.0308 2752 19
128.062 20346.9 140
129.0699 50012.4 346
130.0778 17282.2 119
131.0492 6896.1 47
131.0856 58303 403
132.0571 5000.5 34
133.0649 8340.2 57
133.1012 122469.4 847
135.0805 10415.4 72
135.1171 5299.8 36
139.031 6721.5 46
141.0698 30370.2 210
142.0778 42068.8 291
143.0856 47114.8 326
144.057 5189.5 35
144.0935 7219.9 49
145.0647 33262.9 230
145.1012 51693.3 357
146.0727 9417.1 65
147.0803 18815.3 130
147.1168 72956 504
149.096 2976.4 20
151.0309 4106.8 28
151.1121 2481.5 17
152.0618 3190.8 22
153.0465 5988.4 41
153.0697 12594 87
154.0777 12442.8 86
155.026 5160 35
155.0608 4141.2 28
155.0855 48618.8 336
156.0935 14081.9 97
157.0648 17491.4 121
157.1012 40779.8 282
158.0728 10562.8 73
159.0805 27629.9 191
159.1169 26304.8 182
160.0885 4197.5 29
161.0961 6164.2 42
163.0311 4388.9 30
165.0467 6761.3 46
165.0699 21542.7 149
166.0776 11887.6 82
167.0263 2292.9 15
167.0624 2878.2 19
167.0856 31032.4 214
168.0932 14989.2 103
169.0417 4072.8 28
169.0644 5641.8 39
169.1011 28148.9 194
170.0726 5797.7 40
170.1092 3563.1 24
171.0805 21529.7 149
171.1169 20517.1 141
172.0882 5203.6 36
173.0963 8364.5 57
175.0312 6389.1 44
175.1119 11594.5 80
177.0466 14212.1 98
178.0177 3177.2 21
178.078 8138.4 56
179.026 6216.1 43
179.0619 4264 29
179.0856 31088.9 215
180.0934 16614.5 114
181.0413 18438.1 127
181.0644 3429.9 23
181.0781 4044.8 27
181.1011 36731.3 254
182.0723 2704.4 18
182.1093 14556.2 100
183.0804 10678 73
183.1169 48240.4 333
184.0884 7654.1 52
184.1252 2963 20
185.0959 31041.5 214
185.1327 4154.3 28
186.1046 3238.9 22
187.1119 4486.2 31
189.0461 9991.1 69
190.0773 3645.5 25
191.0255 12312.7 85
191.0625 3968.7 27
191.0857 13644.8 94
192.0933 16761.1 116
193.0415 6642.3 45
193.0786 2686.6 18
193.1013 30007.2 207
194.0727 4159.3 28
194.1092 12649.8 87
195.0807 8207.3 56
195.1169 29507.1 204
196.0883 3216.4 22
196.1251 7377.5 51
197.0964 8682.2 60
197.1327 11252.6 77
199.1119 4366.3 30
201.0464 3450.8 23
202.0778 4580.9 31
203.0626 4450.5 30
203.0858 12262.2 84
204.0931 14173.6 98
205.0418 18903 130
205.1012 25305.8 175
206.1093 13852.1 95
207.058 2387.3 16
207.0807 7401.2 51
207.1171 23762.3 164
208.0881 8225.4 56
208.1249 7010.2 48
209.0962 18175.6 125
209.1326 16314.4 112
210.104 3068.9 21
210.1407 6120.7 42
211.1123 3346.4 23
211.1484 4585.3 31
215.0624 4793.7 33
215.0857 5541.7 38
216.0935 8140.7 56
217.0779 6114.5 42
217.1013 14599.5 101
218.109 11594.5 80
219.0573 10255.2 70
219.0812 3148 21
219.0936 2525.3 17
219.1169 30465.6 210
220.0886 5459.6 37
220.1246 12914.4 89
221.0959 20135.4 139
221.1325 28938.2 200
222.1039 13293.9 92
222.1405 7227.4 50
223.1122 14525.6 100
223.1484 6406 44
224.1195 4953.3 34
225.1281 3070.4 21
229.0786 3881.2 26
229.1017 7298.5 50
230.1094 8219.9 56
231.0944 4746.3 32
231.1169 18961.5 131
232.1245 11070.3 76
233.0965 7440 51
233.1325 23431.7 162
234.104 5712.1 39
234.1403 8565.9 59
235.1117 22942.9 158
235.1481 47506 328
236.1199 8056.4 55
236.1561 3279.7 22
237.1275 14468 100
237.1635 8308.2 57
243.0935 2455.6 16
243.1168 3905.6 27
244.1011 2981.2 20
244.1251 6861.6 47
245.1324 21082.8 145
246.1035 2700.9 18
246.14 12441.2 86
247.1119 8647.9 59
247.148 8895.8 61
248.1198 8942.9 61
249.1272 22582.7 156
249.1632 11766.6 81
250.1349 10679.1 73
250.172 3226.4 22
251.1428 6485.8 44
251.1795 4003.5 27
255.0944 2552.7 17
255.1169 3060.8 21
259.1478 5620.4 38
260.1566 6327.1 43
261.128 2881.6 19
261.164 13940.1 96
262.1354 9038.4 62
263.1432 77606.2 537
264.1505 10745.3 74
265.1594 2453.1 16
269.0733 2645.5 18
271.0886 2438.8 16
273.1277 7108.7 49
277.159 26144.7 180
278.1665 6975.1 48
279.1745 39654 274
299.1195 9651.5 66
313.1355 5465 37
//
