ACCESSION: MSBNK-Athens_Univ-AU224202
RECORD_TITLE: Exemestane; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.227 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$FOCUSED_ION: BASE_PEAK 297.187
MS$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: splash10-0002-0950000000-0daf2c711395130c78a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0543 C9H7+ 1 115.0542 0.52
117.0707 C9H9+ 1 117.0699 7.16
119.0859 C9H11+ 1 119.0855 3.29
121.065 C8H9O+ 1 121.0648 1.79
121.1013 C9H13+ 1 121.1012 0.96
122.0684 C7[13]CH9O+ 1 122.0687 -2.55
122.1055 C8[13]CH13+ 1 122.1051 3.07
123.0809 C8H11O+ 1 123.0804 3.66
123.1168 C9H15+ 1 123.1168 0.17
128.0609 C10H8+ 1 128.0621 -8.71
129.0703 C10H9+ 1 129.0699 3.35
130.0764 C10H10+ 1 130.0777 -10.26
131.086 C10H11+ 1 131.0855 3.32
132.0553 C9H8O+ 1 132.057 -12.89
133.0655 C9H9O+ 1 133.0648 5.54
133.1017 C10H13+ 1 133.1012 3.6
135.0445 C8H7O2+ 1 135.0441 2.95
135.0806 C9H11O+ 1 135.0804 0.87
135.1172 C10H15+ 1 135.1168 2.39
136.0841 C8[13]CH11O+ 1 136.0843 -1.73
137.0602 C8H9O2+ 1 137.0597 3.88
137.0958 C9H13O+ 1 137.0961 -2.22
142.0769 C11H10+ 1 142.0777 -5.74
143.0855 C11H11+ 1 143.0855 0.05
145.0653 C10H9O+ 1 145.0648 3.64
145.1014 C11H13+ 1 145.1012 1.58
146.0706 C10H10O+ 1 146.0726 -13.65
146.1044 C10[13]CH13+ 1 146.1051 -4.59
147.0809 C10H11O+ 1 147.0804 3.02
147.1168 C11H15+ 1 147.1168 -0.45
148.0845 C9[13]CH11O+ 1 148.0843 0.94
149.0965 C10H13O+ 1 149.0961 2.45
150.0998 C9[13]CH13O+ 1 150.1 -1.61
151.111 C10H15O+ 1 151.1117 -5.15
157.0998 C12H13+ 1 157.1012 -8.8
158.0734 C11H10O+ 1 158.0726 4.78
159.0805 C11H11O+ 1 159.0804 0.59
159.1163 C12H15+ 1 159.1168 -3.15
160.0855 C11H12O+ 1 160.0883 -17.19
161.059 C10H9O2+ 1 161.0597 -4.57
161.0968 C11H13O+ 1 161.0961 4.15
161.132 C12H17+ 1 161.1325 -3.01
163.0756 C10H11O2+ 1 163.0754 1.25
163.1119 C11H15O+ 1 163.1117 1.23
164.1161 C11H16O+ 1 164.1196 -21.26
169.1009 C13H13+ 1 169.1012 -1.38
171.0804 C12H11O+ 1 171.0804 -0.02
171.1175 C13H15+ 1 171.1168 3.73
172.0871 C12H12O+ 1 172.0883 -6.59
172.1209 C12[13]CH15+ 1 172.1207 0.78
173.0965 C12H13O+ 1 173.0961 2.25
174.1002 C12H14O+ 1 174.1039 -21.21
175.0749 C11H11O2+ 1 175.0754 -2.4
175.1124 C12H15O+ 1 175.1117 3.77
176.1181 C12H16O+ 1 176.1196 -8.43
177.1286 C12H17O+ 1 177.1274 6.95
183.082 C13H11O+ 1 183.0804 8.64
185.0965 C13H13O+ 1 185.0961 2.29
186.0994 C12[13]CH13O+ 1 186.1 -3.15
187.1125 C13H15O+ 1 187.1117 4.14
188.1161 C13H16O+ 1 188.1196 -18.25
189.0898 C12H13O2+ 1 189.091 -6.29
189.1276 C13H17O+ 1 189.1274 0.95
190.1315 C13H18O+ 1 190.1352 -19.67
195.0817 C14H11O+ 1 195.0804 6.29
195.1176 C15H15+ 1 195.1168 4.08
197.0975 C14H13O+ 1 197.0961 7.25
198.1011 C14H14O+ 1 198.1039 -14.47
199.1132 C14H15O+ 1 199.1117 7.42
200.1155 C14H16O+ 1 200.1196 -20.4
201.0932 C13H13O2+ 1 201.091 11.06
201.1283 C14H17O+ 1 201.1274 4.69
202.1314 C14H18O+ 1 202.1352 -18.73
203.1088 C13H15O2+ 1 203.1067 10.5
207.1172 C16H15+ 1 207.1168 1.7
209.0981 C15H13O+ 1 209.0961 9.72
210.1027 C15H14O+ 1 210.1039 -5.96
211.1127 C15H15O+ 1 211.1117 4.32
212.117 C15H16O+ 1 212.1196 -12.15
213.1282 C15H17O+ 1 213.1274 3.88
214.133 C15H18O+ 1 214.1352 -10.13
215.107 C14H15O2+ 1 215.1067 1.44
215.1446 C15H19O+ 1 215.143 7.35
216.1114 C14H16O2+ 1 216.1145 -14.43
221.1336 C17H17+ 1 221.1325 5.16
223.1122 C16H15O+ 1 223.1117 1.98
224.1188 C16H16O+ 1 224.1196 -3.22
225.1287 C16H17O+ 1 225.1274 5.63
227.1076 C15H15O2+ 1 227.1067 4.32
227.1425 C16H19O+ 1 227.143 -2.56
228.1486 C16H20O+ 1 228.1509 -9.9
229.1246 C15H17O2+ 1 229.1223 10.05
237.1285 C17H17O+ 1 237.1274 4.83
237.1629 C18H21+ 1 237.1638 -3.64
238.1351 C17H18O+ 1 238.1352 -0.34
239.1438 C17H19O+ 1 239.143 3.18
240.1481 C16[13]CH19O+ 1 240.1469 4.85
241.1219 C16H17O2+ 1 241.1223 -1.5
241.1592 C17H21O+ 1 241.1587 2.21
246.1403 C19H18+ 1 246.1403 -0.07
249.1291 C18H17O+ 1 249.1274 6.74
250.1349 C18H18O+ 1 250.1352 -1.39
251.1445 C18H19O+ 1 251.143 5.96
251.1815 C19H23+ 1 251.1794 8.22
252.1473 C18H20O+ 1 252.1509 -13.98
253.1599 C18H21O+ 1 253.1587 4.69
254.1649 C17[13]CH21O+ 1 254.1626 9.21
255.1414 C17H19O2+ 1 255.138 13.35
255.1748 C18H23O+ 1 255.1743 1.62
256.178 C18H24O+ 1 256.1822 -16.41
261.1662 C20H21+ 1 261.1638 9.14
264.1523 C19H20O+ 1 264.1509 5.6
265.1572 C19H21O+ 1 265.1587 -5.78
269.1547 C18H21O2+ 1 269.1536 4.19
269.1913 C19H25O+ 1 269.19 4.69
279.176 C20H23O+ 1 279.1743 5.84
280.179 C19[13]CH23O+ 1 280.1782 2.66
281.1829 C19[13]CH24O+ 1 281.1861 -11.45
283.1761 C19H23O2+ 1 283.1693 24.18
297.1863 C20H25O2+ 1 297.1849 4.8
298.1898 C19[13]CH25O2+ 1 298.1888 3.23
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
115.0543 824 13
117.0707 568 8
119.0859 2480 39
121.065 16892 266
121.1013 24780 391
122.0684 1592 25
122.1055 2104 33
123.0809 1456 23
123.1168 732 11
128.0609 824 13
129.0703 1904 30
130.0764 524 8
131.086 9292 146
132.0553 332 5
133.0655 2920 46
133.1017 4308 68
135.0445 956 15
135.0806 15876 250
135.1172 3064 48
136.0841 1440 22
137.0602 500 7
137.0958 1448 22
142.0769 452 7
143.0855 2340 36
145.0653 4144 65
145.1014 18780 296
146.0706 428 6
146.1044 2396 37
147.0809 13448 212
147.1168 4996 78
148.0845 1308 20
149.0965 63220 999
150.0998 6332 100
151.111 896 14
157.0998 912 14
158.0734 396 6
159.0805 5352 84
159.1163 1104 17
160.0855 628 9
161.059 564 8
161.0968 7004 110
161.132 1632 25
163.0756 1100 17
163.1119 9292 146
164.1161 1276 20
169.1009 644 10
171.0804 2304 36
171.1175 9940 157
172.0871 380 6
172.1209 2300 36
173.0965 8112 128
174.1002 976 15
175.0749 2708 42
175.1124 2112 33
176.1181 356 5
177.1286 1256 19
183.082 488 7
185.0965 13636 215
186.0994 1804 28
187.1125 5524 87
188.1161 724 11
189.0898 452 7
189.1276 6532 103
190.1315 972 15
195.0817 400 6
195.1176 512 8
197.0975 2436 38
198.1011 560 8
199.1132 3952 62
200.1155 752 11
201.0932 984 15
201.1283 3420 54
202.1314 516 8
203.1088 508 8
207.1172 364 5
209.0981 2264 35
210.1027 392 6
211.1127 2348 37
212.117 872 13
213.1282 1768 27
214.133 388 6
215.107 1708 26
215.1446 488 7
216.1114 320 5
221.1336 408 6
223.1122 3944 62
224.1188 1316 20
225.1287 1316 20
227.1076 324 5
227.1425 1256 19
228.1486 344 5
229.1246 384 6
237.1285 5344 84
237.1629 352 5
238.1351 1280 20
239.1438 8220 129
240.1481 1364 21
241.1219 712 11
241.1592 912 14
246.1403 328 5
249.1291 360 5
250.1349 768 12
251.1445 3444 54
251.1815 600 9
252.1473 808 12
253.1599 7228 114
254.1649 1436 22
255.1414 536 8
255.1748 2472 39
256.178 660 10
261.1662 792 12
264.1523 1192 18
265.1572 436 6
269.1547 508 8
269.1913 852 13
279.176 45732 722
280.179 11192 176
281.1829 1192 18
283.1761 384 6
297.1863 38768 612
298.1898 10048 158
//
