ACCESSION: MSBNK-LCSB-LU031805
RECORD_TITLE: Cyproterone acetate; 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 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 9556
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9553
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.263 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3246421.75
MS$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$SPLASH: splash10-052f-2930000000-c66bee9d917ab10fb0b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.84
53.0386 C4H5+ 1 53.0386 1.25
55.0179 C3H3O+ 1 55.0178 0.75
55.0543 C4H7+ 1 55.0542 1.01
57.0699 C4H9+ 1 57.0699 0.47
59.0491 C3H7O+ 1 59.0491 -0.26
65.0386 C5H5+ 1 65.0386 0.52
67.0543 C5H7+ 1 67.0542 0.61
69.0335 C4H5O+ 1 69.0335 0.72
69.0698 C5H9+ 1 69.0699 -0.61
77.0385 C6H5+ 1 77.0386 -1.57
79.0543 C6H7+ 1 79.0542 0.3
81.0335 C5H5O+ 1 81.0335 -0.05
81.07 C6H9+ 1 81.0699 1.07
83.0491 C5H7O+ 1 83.0491 -0.02
85.0285 C4H5O2+ 1 85.0284 0.79
85.0651 C5H9O+ 1 85.0648 3.11
91.0543 C7H7+ 1 91.0542 1.09
93.07 C7H9+ 1 93.0699 1.35
94.0414 C6H6O+ 1 94.0413 0.72
95.0492 C6H7O+ 1 95.0491 0.82
95.0858 C7H11+ 1 95.0855 3.14
97.065 C6H9O+ 1 97.0648 2.59
103.0544 C8H7+ 1 103.0542 1.36
105.07 C8H9+ 1 105.0699 1.13
107.0492 C7H7O+ 1 107.0491 0.91
107.0855 C8H11+ 1 107.0855 -0.38
109.0652 C7H9O+ 1 109.0648 3.42
109.1012 C8H13+ 1 109.1012 0.4
113.0151 C6H6Cl+ 1 113.0153 -1.52
115.0543 C9H7+ 1 115.0542 0.97
116.0622 C9H8+ 1 116.0621 0.99
117.07 C9H9+ 1 117.0699 1.02
118.0777 C9H10+ 1 118.0777 0.08
119.0857 C9H11+ 1 119.0855 1.14
120.057 C8H8O+ 1 120.057 0.34
121.0649 C8H9O+ 1 121.0648 1.01
121.1013 C9H13+ 1 121.1012 0.62
123.0804 C8H11O+ 1 123.0804 0.06
125.0152 C7H6Cl+ 1 125.0153 -0.28
127.0312 C7H8Cl+ 1 127.0309 1.95
127.0545 C10H7+ 1 127.0542 1.77
128.0622 C10H8+ 1 128.0621 1.01
129.0699 C10H9+ 1 129.0699 0.43
130.0778 C10H10+ 1 130.0777 0.92
131.0492 C9H7O+ 1 131.0491 0.54
131.0857 C10H11+ 1 131.0855 1.17
132.057 C9H8O+ 1 132.057 0.21
133.0649 C9H9O+ 1 133.0648 0.46
133.1013 C10H13+ 1 133.1012 1.08
135.0806 C9H11O+ 1 135.0804 1.4
139.0309 C8H8Cl+ 1 139.0309 -0.01
141.07 C11H9+ 1 141.0699 1.06
142.0779 C11H10+ 1 142.0777 1.07
143.0857 C11H11+ 1 143.0855 1.4
144.0571 C10H8O+ 1 144.057 0.94
144.0938 C11H12+ 1 144.0934 2.79
145.065 C10H9O+ 1 145.0648 1.27
145.1013 C11H13+ 1 145.1012 1
146.0728 C10H10O+ 1 146.0726 0.96
147.0804 C10H11O+ 2 147.0804 0.04
147.1169 C11H15+ 1 147.1168 0.61
149.0965 C10H13O+ 1 149.0961 2.74
151.0308 C9H8Cl+ 1 151.0309 -0.42
152.0622 C12H8+ 1 152.0621 1.16
153.07 C12H9+ 1 153.0699 1.08
154.0777 C12H10+ 2 154.0777 0.2
155.026 C8H8ClO+ 1 155.0258 1.2
155.0606 C9H12Cl+ 1 155.0622 -10.57
155.0856 C12H11+ 2 155.0855 0.71
156.0937 C12H12+ 1 156.0934 2.09
157.0649 C11H9O+ 2 157.0648 0.98
157.1013 C12H13+ 2 157.1012 0.73
158.0726 C11H10O+ 2 158.0726 -0.16
159.0807 C11H11O+ 1 159.0804 1.39
159.117 C12H15+ 1 159.1168 1.24
160.0886 C11H12O+ 1 160.0883 1.97
162.0234 C10H7Cl+ 1 162.0231 2.15
163.0308 C10H8Cl+ 1 163.0309 -0.56
165.0471 C10H10Cl+ 1 165.0466 3.37
165.0701 C13H9+ 2 165.0699 1.39
166.0778 C13H10+ 2 166.0777 0.66
167.0858 C13H11+ 2 167.0855 1.5
168.0571 C12H8O+ 2 168.057 0.92
168.0938 C13H12+ 1 168.0934 2.41
169.0651 C12H9O+ 2 169.0648 1.75
169.1012 C13H13+ 2 169.1012 0.34
170.0729 C12H10O+ 2 170.0726 1.66
170.1086 C13H14+ 2 170.109 -2.24
171.0805 C12H11O+ 2 171.0804 0.6
171.1167 C13H15+ 2 171.1168 -0.61
172.0882 C12H12O+ 2 172.0883 -0.36
173.0964 C12H13O+ 2 173.0961 1.69
175.0312 C11H8Cl+ 1 175.0309 1.51
175.0758 C11H11O2+ 2 175.0754 2.36
177.0464 C11H10Cl+ 1 177.0466 -0.63
178.0778 C14H10+ 2 178.0777 0.47
179.026 C10H8ClO+ 1 179.0258 1.16
179.0857 C14H11+ 2 179.0855 0.91
180.0936 C14H12+ 2 180.0934 1.34
181.0417 C10H10ClO+ 1 181.0415 1.44
181.0644 C13H9O+ 2 181.0648 -2.14
181.1013 C14H13+ 2 181.1012 0.85
182.0729 C13H10O+ 2 182.0726 1.75
182.1095 C14H14+ 2 182.109 2.87
183.0803 C13H11O+ 2 183.0804 -0.57
183.117 C14H15+ 2 183.1168 1.05
184.0884 C13H12O+ 2 184.0883 0.53
185.0963 C13H13O+ 2 185.0961 1.37
185.1331 C14H17+ 1 185.1325 3.55
189.0465 C12H10Cl+ 1 189.0466 -0.29
189.0703 C15H9+ 2 189.0699 2.01
190.0779 C15H10+ 2 190.0777 1.22
191.026 C11H8ClO+ 1 191.0258 0.76
191.0619 C12H12Cl+ 1 191.0622 -1.36
191.0855 C15H11+ 2 191.0855 -0.2
192.0936 C15H12+ 2 192.0934 1.41
193.0415 C11H10ClO+ 1 193.0415 0.09
193.1015 C15H13+ 2 193.1012 1.43
194.073 C14H10O+ 2 194.0726 2.04
194.1091 C15H14+ 2 194.109 0.27
195.0809 C14H11O+ 2 195.0804 2.45
195.1171 C15H15+ 2 195.1168 1.15
196.0881 C14H12O+ 2 196.0883 -0.73
196.1251 C15H16+ 2 196.1247 2.42
197.0966 C14H13O+ 2 197.0961 2.63
197.1327 C15H17+ 2 197.1325 1.19
199.1117 C14H15O+ 2 199.1117 -0.03
201.0464 C13H10Cl+ 1 201.0466 -0.68
202.0778 C16H10+ 2 202.0777 0.37
203.0626 C13H12Cl+ 1 203.0622 2.01
203.0856 C16H11+ 2 203.0855 0.17
204.0937 C16H12+ 2 204.0934 1.54
205.0415 C12H10ClO+ 1 205.0415 0.3
205.1014 C16H13+ 2 205.1012 1.26
206.0731 C15H10O+ 2 206.0726 2.29
206.1092 C16H14+ 2 206.109 0.76
207.0806 C15H11O+ 2 207.0804 0.53
207.117 C16H15+ 2 207.1168 0.71
208.0886 C15H12O+ 2 208.0883 1.58
208.125 C16H16+ 2 208.1247 1.76
209.0965 C15H13O+ 2 209.0961 1.82
209.1327 C16H17+ 2 209.1325 0.83
210.1043 C15H14O+ 2 210.1039 1.76
210.1404 C16H18+ 2 210.1403 0.56
211.1122 C15H15O+ 2 211.1117 2.22
215.0624 C14H12Cl+ 1 215.0622 0.69
215.0859 C17H11+ 2 215.0855 1.51
216.0935 C17H12+ 2 216.0934 0.9
217.0784 C14H14Cl+ 1 217.0779 2.63
217.1016 C17H13+ 2 217.1012 1.9
218.0728 C16H10O+ 2 218.0726 0.63
218.1092 C17H14+ 2 218.109 0.94
219.0564 C13H12ClO+ 1 219.0571 -3.08
219.0807 C16H11O+ 2 219.0804 1.34
219.1169 C17H15+ 2 219.1168 0.47
220.0884 C16H12O+ 2 220.0883 0.6
220.1253 C17H16+ 2 220.1247 2.99
221.0964 C16H13O+ 2 221.0961 1.59
221.1325 C17H17+ 2 221.1325 0.1
222.1035 C16H14O+ 2 222.1039 -1.9
223.1119 C16H15O+ 2 223.1117 0.87
223.1481 C17H19+ 2 223.1481 -0.2
229.101 C18H13+ 2 229.1012 -0.86
230.1094 C18H14+ 2 230.109 1.82
231.1168 C18H15+ 2 231.1168 -0.14
232.0885 C17H12O+ 2 232.0883 1.1
232.1248 C18H16+ 2 232.1247 0.54
233.0961 C17H13O+ 2 233.0961 -0.12
233.1325 C18H17+ 2 233.1325 -0.03
234.1045 C17H14O+ 2 234.1039 2.64
234.1403 C18H18+ 2 234.1403 0.19
235.1122 C17H15O+ 2 235.1117 1.87
235.1483 C18H19+ 2 235.1481 0.93
236.1196 C17H16O+ 2 236.1196 0.01
237.1273 C17H17O+ 2 237.1274 -0.54
243.1162 C19H15+ 2 243.1168 -2.38
244.1262 C19H16+ 1 244.1247 6.34
245.1326 C19H17+ 2 245.1325 0.67
246.1044 C18H14O+ 2 246.1039 1.78
246.1407 C19H18+ 2 246.1403 1.43
247.1117 C18H15O+ 2 247.1117 -0.06
248.1194 C18H16O+ 2 248.1196 -0.66
249.1273 C18H17O+ 2 249.1274 -0.2
249.1639 C19H21+ 2 249.1638 0.62
250.1352 C18H18O+ 2 250.1352 -0.12
251.1432 C18H19O+ 2 251.143 0.51
255.1167 C20H15+ 2 255.1168 -0.35
261.128 C19H17O+ 2 261.1274 2.44
261.1639 C20H21+ 2 261.1638 0.65
262.1356 C19H18O+ 2 262.1352 1.34
263.1433 C19H19O+ 2 263.143 0.95
264.1507 C19H20O+ 2 264.1509 -0.48
273.1275 C20H17O+ 2 273.1274 0.53
277.1582 C20H21O+ 2 277.1587 -1.94
279.1737 C20H23O+ 2 279.1743 -2.44
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
53.0022 3388 14
53.0386 15907.5 67
55.0179 12883.8 54
55.0543 27623 117
57.0699 3490.9 14
59.0491 7429.7 31
65.0386 13870.3 58
67.0543 46393.9 197
69.0335 7054 29
69.0698 7620.6 32
77.0385 4183.2 17
79.0543 62917.4 267
81.0335 2536.7 10
81.07 25088.4 106
83.0491 6625.5 28
85.0285 6260.2 26
85.0651 3180.6 13
91.0543 223553.4 950
93.07 58993.5 250
94.0414 2914.6 12
95.0492 28141 119
95.0858 14691.3 62
97.065 6369.8 27
103.0544 20719.9 88
105.07 235078.1 999
107.0492 17033.2 72
107.0855 16023.2 68
109.0652 14336.9 60
109.1012 3509.5 14
113.0151 4318.2 18
115.0543 55912.2 237
116.0622 15947.2 67
117.07 72723 309
118.0777 3797.6 16
119.0857 68472 290
120.057 2537.4 10
121.0649 24124.6 102
121.1013 7495.1 31
123.0804 4035 17
125.0152 4305.2 18
127.0312 3875.1 16
127.0545 6546.3 27
128.0622 71060.1 301
129.0699 88666.6 376
130.0778 22453.8 95
131.0492 12462.7 52
131.0857 64203.1 272
132.057 10012.6 42
133.0649 10489 44
133.1013 88442.1 375
135.0806 5466.4 23
139.0309 8595 36
141.07 89941.4 382
142.0779 90212.9 383
143.0857 59890.7 254
144.0571 13877.2 58
144.0938 10899.6 46
145.065 50301.6 213
145.1013 34926.7 148
146.0728 9658.3 41
147.0804 8240.4 35
147.1169 24552.1 104
149.0965 3273.9 13
151.0308 4076.4 17
152.0622 16078.5 68
153.07 39461.3 167
154.0777 27143.4 115
155.026 4829.4 20
155.0606 16643.7 70
155.0856 71242.2 302
156.0937 16071.9 68
157.0649 24345 103
157.1013 28342.3 120
158.0726 14374 61
159.0807 20572.3 87
159.117 11057.1 46
160.0886 2504.4 10
162.0234 3376.4 14
163.0308 7066 30
165.0471 3722 15
165.0701 66578.9 282
166.0778 33636 142
167.0858 58057.2 246
168.0571 3994.1 16
168.0938 18499.9 78
169.0651 12714.3 54
169.1012 26258.4 111
170.0729 12140.7 51
170.1086 4608.3 19
171.0805 25590.7 108
171.1167 9220.6 39
172.0882 3159.1 13
173.0964 3986.2 16
175.0312 10700.4 45
175.0758 2614.4 11
177.0464 6448.3 27
178.0778 32702.4 138
179.026 3440.9 14
179.0857 66555.6 282
180.0936 25208.6 107
181.0417 5519.8 23
181.0644 8033.5 34
181.1013 46627.8 198
182.0729 7936.1 33
182.1095 11066.7 47
183.0803 14302.8 60
183.117 28811.6 122
184.0884 8298.9 35
185.0963 18583.3 78
185.1331 3176.6 13
189.0465 6183.8 26
189.0703 6860.4 29
190.0779 13578.8 57
191.026 13366.3 56
191.0619 2779.5 11
191.0855 32382.5 137
192.0936 35655.9 151
193.0415 3755.3 15
193.1015 51693.1 219
194.073 6653.3 28
194.1091 19965.3 84
195.0809 13177.7 56
195.1171 28476.7 121
196.0881 3821 16
196.1251 5352.1 22
197.0966 4166.3 17
197.1327 5877.3 24
199.1117 3426.1 14
201.0464 3615.9 15
202.0778 18448.5 78
203.0626 4464.2 18
203.0856 30233.4 128
204.0937 21405.7 90
205.0415 5114.3 21
205.1014 43155.7 183
206.0731 4120 17
206.1092 18341 77
207.0806 18611.6 79
207.117 26046.4 110
208.0886 13848.3 58
208.125 6346.2 26
209.0965 15121.7 64
209.1327 15855.3 67
210.1043 3018.2 12
210.1404 3222.8 13
211.1122 2499 10
215.0624 4777.4 20
215.0859 13736.7 58
216.0935 21482 91
217.0784 4292 18
217.1016 24092.1 102
218.0728 2509.8 10
218.1092 15583.4 66
219.0564 3294.3 13
219.0807 11139.6 47
219.1169 29606.3 125
220.0884 10185.4 43
220.1253 15807.1 67
221.0964 32974.6 140
221.1325 23999.4 101
222.1035 11694 49
223.1119 9325.6 39
223.1481 3246.2 13
229.101 18715.9 79
230.1094 14496.5 61
231.1168 26304.8 111
232.0885 7457 31
232.1248 9777.9 41
233.0961 15782.2 67
233.1325 18392.2 78
234.1045 10633.9 45
234.1403 4990.7 21
235.1122 22100.3 93
235.1483 23533 100
236.1196 7759.8 32
237.1273 5905 25
243.1162 5753.6 24
244.1262 5001.8 21
245.1326 15219.1 64
246.1044 3776.1 16
246.1407 6205 26
247.1117 16142.2 68
248.1194 15339.8 65
249.1273 20548.7 87
249.1639 5415.1 23
250.1352 4016.6 17
251.1432 3576.3 15
255.1167 4505.4 19
261.128 3493 14
261.1639 5313 22
262.1356 4601.1 19
263.1433 37070.3 157
264.1507 4348.5 18
273.1275 3034.4 12
277.1582 4932 20
279.1737 5023.5 21
//
