ACCESSION: MSBNK-LCSB-LU031806
RECORD_TITLE: Cyproterone acetate; 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 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 9521
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9516
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.263 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3118569.5625
MS$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$SPLASH: splash10-002f-2920000000-d1fb4617585b447a77e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.75
53.0386 C4H5+ 1 53.0386 0.32
55.0179 C3H3O+ 1 55.0178 1.44
55.0543 C4H7+ 1 55.0542 0.81
57.0699 C4H9+ 1 57.0699 0.01
59.0491 C3H7O+ 1 59.0491 -0.32
65.0386 C5H5+ 1 65.0386 -0.3
67.0542 C5H7+ 1 67.0542 -0.42
69.0335 C4H5O+ 1 69.0335 -0.5
69.0698 C5H9+ 1 69.0699 -0.39
71.0491 C4H7O+ 1 71.0491 -0.12
77.0385 C6H5+ 1 77.0386 -0.68
79.0542 C6H7+ 1 79.0542 -0.18
81.0336 C5H5O+ 1 81.0335 1.27
81.0699 C6H9+ 1 81.0699 0.31
83.0492 C5H7O+ 1 83.0491 0.44
85.0284 C4H5O2+ 1 85.0284 -0.38
91.0542 C7H7+ 1 91.0542 0.25
93.0699 C7H9+ 1 93.0699 0.45
94.0411 C6H6O+ 1 94.0413 -1.88
95.0491 C6H7O+ 1 95.0491 0.02
95.0854 C7H11+ 1 95.0855 -1.35
103.0543 C8H7+ 1 103.0542 0.25
105.0699 C8H9+ 1 105.0699 0.4
107.0493 C7H7O+ 1 107.0491 1.05
107.0856 C8H11+ 1 107.0855 1.11
109.0649 C7H9O+ 1 109.0648 0.83
113.0153 C6H6Cl+ 1 113.0153 0.43
115.0542 C9H7+ 1 115.0542 0.11
116.0621 C9H8+ 1 116.0621 0.47
117.0699 C9H9+ 1 117.0699 0.17
118.0779 C9H10+ 1 118.0777 2.08
119.049 C8H7O+ 1 119.0491 -1.23
119.0856 C9H11+ 1 119.0855 0.43
120.0571 C8H8O+ 1 120.057 1.04
121.0649 C8H9O+ 1 121.0648 1.19
121.1014 C9H13+ 1 121.1012 1.82
125.0153 C7H6Cl+ 1 125.0153 0.52
127.031 C7H8Cl+ 1 127.0309 0.62
127.0543 C10H7+ 1 127.0542 0.93
128.062 C10H8+ 1 128.0621 -0.07
129.0699 C10H9+ 1 129.0699 0.08
130.0777 C10H10+ 1 130.0777 -0.02
131.0492 C9H7O+ 1 131.0491 0.07
131.0856 C10H11+ 1 131.0855 0.24
132.0571 C9H8O+ 1 132.057 0.79
133.0648 C9H9O+ 1 133.0648 -0.23
133.1012 C10H13+ 1 133.1012 -0.06
139.0311 C8H8Cl+ 1 139.0309 1.2
141.0699 C11H9+ 1 141.0699 0.09
142.0778 C11H10+ 1 142.0777 0.64
143.0856 C11H11+ 1 143.0855 0.23
144.0571 C10H8O+ 1 144.057 1.15
144.0934 C11H12+ 1 144.0934 0.14
145.0649 C10H9O+ 1 145.0648 0.43
145.1009 C11H13+ 2 145.1012 -1.95
146.0731 C10H10O+ 1 146.0726 3.26
147.1169 C11H15+ 1 147.1168 0.4
152.0621 C12H8+ 2 152.0621 0.36
153.0699 C12H9+ 2 153.0699 0.08
154.0777 C12H10+ 2 154.0777 -0.1
155.0604 C9H12Cl+ 1 155.0622 -11.75
155.0855 C12H11+ 2 155.0855 0.02
156.0933 C12H12+ 2 156.0934 -0.35
157.0648 C11H9O+ 2 157.0648 -0.18
157.1012 C12H13+ 2 157.1012 0.06
158.0728 C11H10O+ 1 158.0726 1.29
159.0807 C11H11O+ 1 159.0804 1.68
159.1173 C12H15+ 1 159.1168 2.68
162.0233 C10H7Cl+ 1 162.0231 1.49
163.0314 C10H8Cl+ 1 163.0309 3.09
165.0699 C13H9+ 2 165.0699 0.28
166.0778 C13H10+ 2 166.0777 0.38
167.0855 C13H11+ 2 167.0855 0.13
168.0569 C12H8O+ 2 168.057 -0.35
168.0934 C13H12+ 2 168.0934 0.14
169.065 C12H9O+ 2 169.0648 1.29
169.1011 C13H13+ 2 169.1012 -0.29
170.0728 C12H10O+ 2 170.0726 0.86
171.0804 C12H11O+ 2 171.0804 -0.29
171.1168 C13H15+ 2 171.1168 0.1
172.0886 C12H12O+ 2 172.0883 1.77
173.0966 C12H13O+ 1 173.0961 2.66
175.031 C11H8Cl+ 1 175.0309 0.72
178.0178 C10H7ClO+ 1 178.018 -1.25
178.0777 C14H10+ 2 178.0777 0.21
179.0856 C14H11+ 2 179.0855 0.31
180.0933 C14H12+ 2 180.0934 -0.52
181.0648 C13H9O+ 2 181.0648 0.05
181.1012 C14H13+ 2 181.1012 0.34
182.0729 C13H10O+ 2 182.0726 1.83
182.1094 C14H14+ 2 182.109 2.04
183.0808 C13H11O+ 2 183.0804 2.09
183.1165 C14H15+ 2 183.1168 -1.54
184.0886 C13H12O+ 2 184.0883 1.85
185.0963 C13H13O+ 2 185.0961 1.12
189.0469 C12H10Cl+ 1 189.0466 1.97
189.0699 C15H9+ 2 189.0699 0.24
190.0777 C15H10+ 2 190.0777 -0.22
191.0856 C15H11+ 2 191.0855 0.36
192.0934 C15H12+ 2 192.0934 0.22
193.1012 C15H13+ 2 193.1012 0.25
194.0729 C14H10O+ 2 194.0726 1.41
194.1095 C15H14+ 2 194.109 2.79
195.0805 C14H11O+ 2 195.0804 0.18
195.1171 C15H15+ 2 195.1168 1.23
196.0893 C14H12O+ 1 196.0883 5.26
196.1249 C15H16+ 2 196.1247 1.02
202.0778 C16H10+ 2 202.0777 0.6
203.0855 C16H11+ 2 203.0855 -0.2
204.0935 C16H12+ 2 204.0934 0.65
205.0418 C12H10ClO+ 1 205.0415 1.71
205.1014 C16H13+ 2 205.1012 1.19
206.073 C15H10O+ 2 206.0726 1.69
206.1094 C16H14+ 2 206.109 2.1
207.0806 C15H11O+ 2 207.0804 0.98
207.1171 C16H15+ 2 207.1168 1.23
208.0881 C15H12O+ 2 208.0883 -0.62
208.1247 C16H16+ 2 208.1247 0.3
209.096 C15H13O+ 2 209.0961 -0.59
209.1329 C16H17+ 2 209.1325 1.93
215.0857 C17H11+ 2 215.0855 0.66
216.0935 C17H12+ 2 216.0934 0.47
217.1014 C17H13+ 2 217.1012 0.85
218.0726 C16H10O+ 2 218.0726 0.07
218.109 C17H14+ 2 218.109 -0.18
219.0804 C16H11O+ 2 219.0804 -0.19
219.1165 C17H15+ 2 219.1168 -1.34
220.0887 C16H12O+ 2 220.0883 2.13
220.1252 C17H16+ 2 220.1247 2.36
221.0961 C16H13O+ 2 221.0961 0.21
221.1319 C17H17+ 2 221.1325 -2.38
222.1041 C16H14O+ 2 222.1039 0.71
223.1126 C16H15O+ 2 223.1117 3.74
229.1015 C18H13+ 2 229.1012 1.27
230.109 C18H14+ 2 230.109 0.1
231.1169 C18H15+ 2 231.1168 0.19
232.088 C17H12O+ 2 232.0883 -1.07
233.096 C17H13O+ 2 233.0961 -0.39
233.133 C18H17+ 2 233.1325 2.2
234.1041 C17H14O+ 2 234.1039 0.88
235.1118 C17H15O+ 2 235.1117 0.31
235.1487 C18H19+ 2 235.1481 2.55
236.1199 C17H16O+ 2 236.1196 1.24
243.1165 C19H15+ 2 243.1168 -1.44
245.1329 C19H17+ 2 245.1325 1.91
246.104 C18H14O+ 2 246.1039 0.35
247.1117 C18H15O+ 2 247.1117 -0.19
248.1201 C18H16O+ 2 248.1196 1.99
249.1278 C18H17O+ 2 249.1274 1.57
261.1273 C19H17O+ 2 261.1274 -0.25
263.1434 C19H19O+ 2 263.143 1.53
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
53.0022 3710.6 11
53.0386 28404 84
55.0179 17672.5 52
55.0543 43197.2 128
57.0699 4019.3 11
59.0491 7590.3 22
65.0386 34777.2 103
67.0542 58576.9 174
69.0335 6208.9 18
69.0698 4394.8 13
71.0491 3792.9 11
77.0385 7085.4 21
79.0542 103416.6 308
81.0336 5401.3 16
81.0699 34592.7 103
83.0492 3894.6 11
85.0284 2912.3 8
91.0542 335431 999
93.0699 57445.6 171
94.0411 5274.3 15
95.0491 58445.9 174
95.0854 11236.8 33
103.0543 44957.6 133
105.0699 264904.8 788
107.0493 20597.4 61
107.0856 10027.9 29
109.0649 9495.4 28
113.0153 2591.6 7
115.0542 116060.6 345
116.0621 30546.1 90
117.0699 79863.9 237
118.0779 4490.8 13
119.049 4553.4 13
119.0856 47105 140
120.0571 2832.8 8
121.0649 19417.1 57
121.1014 2885.2 8
125.0153 9833.1 29
127.031 2102.1 6
127.0543 8691.1 25
128.062 148148.8 441
129.0699 114176.6 340
130.0777 33893.3 100
131.0492 26229.3 78
131.0856 48997.9 145
132.0571 13650.9 40
133.0648 7154.9 21
133.1012 41404.8 123
139.0311 7223.9 21
141.0699 142205.6 423
142.0778 98757.7 294
143.0856 45779.3 136
144.0571 20529.8 61
144.0934 5337.3 15
145.0649 43476.8 129
145.1009 15866.6 47
146.0731 5189.1 15
147.1169 6651.2 19
152.0621 34790.6 103
153.0699 70739.8 210
154.0777 32170.7 95
155.0604 24229.2 72
155.0855 75583.9 225
156.0933 17271.3 51
157.0648 28704.5 85
157.1012 12372.9 36
158.0728 11048.2 32
159.0807 10253.5 30
159.1173 3600.4 10
162.0233 3312.7 9
163.0314 4009.5 11
165.0699 132853.4 395
166.0778 52917.4 157
167.0855 73982 220
168.0569 7022.6 20
168.0934 18984.7 56
169.065 26094.8 77
169.1011 18544.1 55
170.0728 13098.8 39
171.0804 17619.9 52
171.1168 4301.1 12
172.0886 3334.2 9
173.0966 3081.8 9
175.031 11088 33
178.0178 3846.9 11
178.0777 73265.5 218
179.0856 93040.4 277
180.0933 31144.3 92
181.0648 21083.9 62
181.1012 39623.1 118
182.0729 8085.9 24
182.1094 6396.8 19
183.0808 9999.6 29
183.1165 12311.2 36
184.0886 3820 11
185.0963 7128.2 21
189.0469 6597.9 19
189.0699 21115.2 62
190.0777 25882.3 77
191.0856 67201.5 200
192.0934 42971.7 127
193.1012 44978.3 133
194.0729 12666.4 37
194.1095 10374.9 30
195.0805 14953.1 44
195.1171 15896.4 47
196.0893 3253.5 9
196.1249 3748.8 11
202.0778 47579.4 141
203.0855 64330.3 191
204.0935 34679.1 103
205.0418 3301.8 9
205.1014 47401 141
206.073 6587.1 19
206.1094 14580.1 43
207.0806 24180.4 72
207.1171 14076.8 41
208.0881 17612.9 52
208.1247 3802.3 11
209.096 10674.4 31
209.1329 7555.7 22
215.0857 37043.5 110
216.0935 27230.9 81
217.1014 33939.8 101
218.0726 6452.6 19
218.109 16182.3 48
219.0804 15315.3 45
219.1165 24838.8 73
220.0887 9786.9 29
220.1252 9361.2 27
221.0961 21870.1 65
221.1319 10682.9 31
222.1041 6256.8 18
223.1126 2756.3 8
229.1015 24857.4 74
230.109 13105.5 39
231.1169 25569.9 76
232.088 10866.2 32
233.096 21594.4 64
233.133 9585.8 28
234.1041 8695.6 25
235.1118 12785 38
235.1487 6153.4 18
236.1199 2900.2 8
243.1165 4797.7 14
245.1329 7289.7 21
246.104 2573.1 7
247.1117 12089.1 36
248.1201 10329.3 30
249.1278 8600.4 25
261.1273 3005.6 8
263.1434 6934.8 20
//
