ACCESSION: MSBNK-Athens_Univ-AU224203
RECORD_TITLE: Exemestane; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2242
CH$NAME: Exemestane
CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H24O2
CH$EXACT_MASS: 296.1776300
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
CH$LINK: CAS
107868-30-4
CH$LINK: CHEBI
4953
CH$LINK: KEGG
D00963
CH$LINK: PUBCHEM
CID:60198
CH$LINK: INCHIKEY
BFYIZQONLCFLEV-DAELLWKTSA-N
CH$LINK: CHEMSPIDER
54278
CH$LINK: COMPTOX
DTXSID5023037
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.244 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 297.1862
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-006t-0910000000-58ddee06caa2cdb4eeac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.054 C9H7+ 1 115.0542 -1.56
116.0601 C9H8+ 1 116.0621 -16.57
117.0697 C9H9+ 1 117.0699 -1.52
119.0855 C9H11+ 1 119.0855 -0.08
121.0646 C8H9O+ 1 121.0648 -1.35
121.1012 C9H13+ 1 121.1012 0.31
122.0675 C7[13]CH9O+ 1 122.0687 -9.69
122.1048 C8[13]CH13+ 1 122.1051 -1.98
123.0806 C8H11O+ 1 123.0804 1.57
123.1176 C9H15+ 1 123.1168 6.4
125.0946 C8H13O+ 1 125.0961 -12.12
127.0534 C10H7+ 1 127.0542 -6.62
128.0621 C10H8+ 1 128.0621 0.13
129.0697 C10H9+ 1 129.0699 -1.33
130.0769 C10H10+ 1 130.0777 -6.31
131.0851 C10H11+ 1 131.0855 -2.89
132.0575 C9H8O+ 1 132.057 3.71
133.0645 C9H9O+ 1 133.0648 -1.92
133.1012 C10H13+ 1 133.1012 0.3
134.0699 C9H10O+ 1 134.0726 -19.99
135.0802 C9H11O+ 1 135.0804 -2.03
135.1167 C10H15+ 1 135.1168 -0.81
136.0836 C8[13]CH11O+ 1 136.0843 -5.37
137.096 C9H13O+ 1 137.0961 -0.57
141.0701 C11H9+ 1 141.0699 1.34
142.0775 C11H10+ 1 142.0777 -1.43
143.0849 C11H11+ 1 143.0855 -4.51
144.0603 C10H8O+ 1 144.057 22.87
145.0648 C10H9O+ 1 145.0648 0.18
145.1008 C11H13+ 1 145.1012 -2.5
146.0698 C10H10O+ 1 146.0726 -18.98
146.1045 C10[13]CH13+ 1 146.1051 -4.31
147.0802 C10H11O+ 1 147.0804 -1.46
147.1166 C11H15+ 1 147.1168 -1.61
148.0839 C9[13]CH11O+ 1 148.0843 -3.33
149.0957 C10H13O+ 1 149.0961 -2.71
150.0995 C9[13]CH13O+ 1 150.1 -3.04
151.1102 C10H15O+ 1 151.1117 -10.39
155.0851 C12H11+ 1 155.0855 -2.54
156.0933 C12H12+ 1 156.0934 -0.27
157.0652 C11H9O+ 1 157.0648 2.65
157.1001 C12H13+ 1 157.1012 -6.79
158.0728 C11H10O+ 1 158.0726 1.37
158.106 C12H14+ 1 158.109 -19.25
159.0806 C11H11O+ 1 159.0804 0.78
159.1165 C12H15+ 1 159.1168 -2.24
160.0852 C11H12O+ 1 160.0883 -19.28
161.0602 C10H9O2+ 1 161.0597 2.85
161.0958 C11H13O+ 1 161.0961 -1.76
163.0765 C10H11O2+ 1 163.0754 6.95
163.1115 C11H15O+ 1 163.1117 -1.63
164.116 C11H16O+ 1 164.1196 -21.72
165.0695 C13H9+ 1 165.0699 -2.47
166.0757 C13H10+ 1 166.0777 -11.99
167.0849 C13H11+ 1 167.0855 -3.83
169.0682 C12H9O+ 1 169.0648 20.38
169.1014 C13H13+ 1 169.1012 1.29
170.0735 C12H10O+ 1 170.0726 5.27
171.0802 C12H11O+ 1 171.0804 -1.24
171.1169 C13H15+ 1 171.1168 0.25
172.0866 C12H12O+ 1 172.0883 -9.76
172.1204 C13H16+ 1 172.1247 -24.63
173.0963 C12H13O+ 1 173.0961 0.99
174.1007 C12H14O+ 1 174.1039 -18.25
175.0761 C11H11O2+ 1 175.0754 4.13
175.1116 C12H15O+ 1 175.1117 -0.84
176.1219 C12H16O+ 1 176.1196 13.4
177.1267 C12H17O+ 1 177.1274 -3.64
179.0854 C14H11+ 1 179.0855 -0.76
181.0661 C13H9O+ 1 181.0648 7.42
181.1016 C14H13+ 1 181.1012 2.28
182.0728 C13H10O+ 1 182.0726 1.11
183.081 C13H11O+ 1 183.0804 2.82
183.1175 C14H15+ 1 183.1168 3.45
184.0879 C13H12O+ 1 184.0883 -2.19
185.0958 C13H13O+ 1 185.0961 -1.31
186.0998 C12[13]CH13O+ 1 186.1 -1.1
187.1116 C13H15O+ 1 187.1117 -0.98
189.0906 C12H13O2+ 1 189.091 -2.32
189.1275 C13H17O+ 1 189.1274 0.52
193.1009 C15H13+ 1 193.1012 -1.4
195.0805 C14H11O+ 1 195.0804 0.54
195.1184 C15H15+ 1 195.1168 8.05
196.0856 C14H12O+ 1 196.0883 -13.34
197.0969 C14H13O+ 1 197.0961 4.12
197.1308 C15H17+ 1 197.1325 -8.54
198.1022 C14H14O+ 1 198.1039 -8.88
199.1121 C14H15O+ 1 199.1117 1.82
200.1173 C14H16O+ 1 200.1196 -11.31
201.0929 C13H13O2+ 1 201.091 9.47
201.1274 C14H17O+ 1 201.1274 -0.03
203.0855 C16H11+ 1 203.0855 0.05
204.0946 C16H12+ 1 204.0934 6.18
205.1019 C16H13+ 1 205.1012 3.69
207.1172 C16H15+ 1 207.1168 1.77
208.0884 C15H12O+ 1 208.0883 0.54
209.0973 C15H13O+ 1 209.0961 6.02
209.1321 C16H17+ 1 209.1325 -1.67
210.1011 C15H14O+ 1 210.1039 -13.51
210.1366 C16H18+ 1 210.1403 -17.49
211.1114 C15H15O+ 1 211.1117 -1.39
212.1158 C15H16O+ 1 212.1196 -17.78
213.1284 C15H17O+ 1 213.1274 4.7
215.1095 C14H15O2+ 1 215.1067 13.01
218.108 C17H14+ 1 218.109 -4.78
219.1176 C17H15+ 1 219.1168 3.68
220.123 C17H16+ 1 220.1247 -7.28
221.0976 C16H13O+ 1 221.0961 6.84
221.1347 C17H17+ 1 221.1325 9.91
222.1029 C16H14O+ 1 222.1039 -4.7
223.1125 C16H15O+ 1 223.1117 3.41
224.1186 C16H16O+ 1 224.1196 -4.22
225.1278 C16H17O+ 1 225.1274 1.88
226.1345 C16H18O+ 1 226.1352 -2.95
227.1442 C16H19O+ 1 227.143 5.08
231.1191 C18H15+ 1 231.1168 10.03
235.1145 C17H15O+ 1 235.1117 11.65
236.1204 C17H16O+ 1 236.1196 3.62
237.1277 C17H17O+ 1 237.1274 1.47
238.135 C17H18O+ 1 238.1352 -1.01
239.1427 C17H19O+ 1 239.143 -1.41
240.1483 C17H20O+ 1 240.1509 -10.88
241.1574 C17H21O+ 1 241.1587 -5.47
246.1376 C19H18+ 1 246.1403 -10.9
249.1284 C18H17O+ 1 249.1274 4.02
250.134 C18H18O+ 1 250.1352 -4.97
251.1428 C18H19O+ 1 251.143 -0.81
251.1785 C19H23+ 1 251.1794 -3.54
253.1601 C18H21O+ 1 253.1587 5.48
254.1623 C18H22O+ 1 254.1665 -16.48
255.1765 C18H23O+ 1 255.1743 8.43
264.1504 C19H20O+ 1 264.1509 -1.77
269.154 C18H21O2+ 1 269.1536 1.37
279.1752 C20H23O+ 1 279.1743 3.05
280.1787 C20H24O+ 1 280.1822 -12.54
297.1854 C20H25O2+ 1 297.1849 1.67
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
115.054 1652 64
116.0601 700 27
117.0697 1836 71
119.0855 4272 166
121.0646 20580 804
121.1012 14072 549
122.0675 2652 103
122.1048 1676 65
123.0806 756 29
123.1176 324 12
125.0946 300 11
127.0534 308 12
128.0621 1676 65
129.0697 5280 206
130.0769 1744 68
131.0851 8948 349
132.0575 1824 71
133.0645 4084 159
133.1012 4048 158
134.0699 532 20
135.0802 13912 543
135.1167 1652 64
136.0836 1252 48
137.096 1000 39
141.0701 628 24
142.0775 956 37
143.0849 3812 148
144.0603 320 12
145.0648 6200 242
145.1008 12140 474
146.0698 1324 51
146.1045 1224 47
147.0802 16196 632
147.1166 3364 131
148.0839 1768 69
149.0957 25568 999
150.0995 2740 107
151.1102 528 20
155.0851 976 38
156.0933 868 33
157.0652 812 31
157.1001 1660 64
158.0728 1696 66
158.106 368 14
159.0806 8580 335
159.1165 1460 57
160.0852 1292 50
161.0602 444 17
161.0958 7832 306
163.0765 464 18
163.1115 3704 144
164.116 496 19
165.0695 452 17
166.0757 324 12
167.0849 756 29
169.0682 328 12
169.1014 1168 45
170.0735 344 13
171.0802 4052 158
171.1169 5248 205
172.0866 1080 42
172.1204 720 28
173.0963 6244 243
174.1007 864 33
175.0761 1400 54
175.1116 1544 60
176.1219 380 14
177.1267 808 31
179.0854 608 23
181.0661 336 13
181.1016 436 17
182.0728 432 16
183.081 704 27
183.1175 300 11
184.0879 580 22
185.0958 11524 450
186.0998 2028 79
187.1116 2988 116
189.0906 368 14
189.1275 1512 59
193.1009 884 34
195.0805 1664 65
195.1184 508 19
196.0856 996 38
197.0969 3240 126
197.1308 316 12
198.1022 1172 45
199.1121 3536 138
200.1173 544 21
201.0929 548 21
201.1274 788 30
203.0855 348 13
204.0946 428 16
205.1019 540 21
207.1172 472 18
208.0884 996 38
209.0973 2384 93
209.1321 764 29
210.1011 1164 45
210.1366 308 12
211.1114 2728 106
212.1158 824 32
213.1284 1416 55
215.1095 352 13
218.108 488 19
219.1176 344 13
220.123 344 13
221.0976 368 14
221.1347 352 13
222.1029 1656 64
223.1125 3732 145
224.1186 1988 77
225.1278 1220 47
226.1345 428 16
227.1442 912 35
231.1191 344 13
235.1145 672 26
236.1204 728 28
237.1277 2992 116
238.135 1524 59
239.1427 2540 99
240.1483 888 34
241.1574 364 14
246.1376 536 20
249.1284 1132 44
250.134 848 33
251.1428 1696 66
251.1785 308 12
253.1601 2368 92
254.1623 564 22
255.1765 512 20
264.1504 1672 65
269.154 316 12
279.1752 4432 173
280.1787 1380 53
297.1854 944 36
//
