ACCESSION: MSBNK-Athens_Univ-AU224204
RECORD_TITLE: Exemestane; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.202 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$FOCUSED_ION: BASE_PEAK 297.1864
MS$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-0910000000-64dd2bfc1eef30f5b766
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0543 C9H7+ 1 115.0542 0.54
116.0609 C9H8+ 1 116.0621 -9.91
117.0702 C9H9+ 1 117.0699 2.64
119.0853 C9H11+ 1 119.0855 -1.82
121.0647 C8H9O+ 1 121.0648 -0.49
121.1009 C9H13+ 1 121.1012 -2.63
122.0686 C7[13]CH9O+ 1 122.0687 -0.88
123.0791 C8H11O+ 1 123.0804 -11.02
127.0534 C10H7+ 1 127.0542 -6.53
128.0622 C10H8+ 1 128.0621 1.52
129.0697 C10H9+ 1 129.0699 -1.74
130.0772 C10H10+ 1 130.0777 -4.2
131.0489 C9H7O+ 1 131.0491 -1.94
131.0847 C10H11+ 1 131.0855 -6.35
132.057 C9H8O+ 1 132.057 0.41
132.0905 C10H12+ 1 132.0934 -21.35
133.0641 C9H9O+ 1 133.0648 -4.98
133.1008 C10H13+ 1 133.1012 -3.03
135.0801 C9H11O+ 1 135.0804 -2.61
135.1175 C10H15+ 1 135.1168 5.35
137.0956 C9H13O+ 1 137.0961 -3.9
141.071 C11H9+ 1 141.0699 8
142.0771 C11H10+ 1 142.0777 -4.33
143.0851 C11H11+ 1 143.0855 -2.71
144.0579 C10H8O+ 1 144.057 6.34
144.0914 C11H12+ 1 144.0934 -13.54
145.0648 C10H9O+ 1 145.0648 0.31
145.1013 C11H13+ 1 145.1012 1.16
146.0713 C10H10O+ 1 146.0726 -8.97
147.0804 C10H11O+ 1 147.0804 -0.47
147.1166 C11H15+ 1 147.1168 -1.25
148.1212 C11H16+ 1 148.1247 -23.21
149.096 C10H13O+ 1 149.0961 -0.51
152.062 C12H8+ 1 152.0621 -0.11
153.0689 C12H9+ 1 153.0699 -6.49
154.0772 C12H10+ 1 154.0777 -3.37
155.0855 C12H11+ 1 155.0855 0.11
156.094 C12H12+ 1 156.0934 4.45
157.0644 C11H9O+ 1 157.0648 -2.3
157.101 C12H13+ 1 157.1012 -1.12
158.0729 C11H10O+ 1 158.0726 1.96
158.106 C12H14+ 1 158.109 -18.89
159.0804 C11H11O+ 1 159.0804 -0.14
159.1173 C12H15+ 1 159.1168 3.05
160.0853 C11H12O+ 1 160.0883 -18.75
161.0961 C11H13O+ 1 161.0961 -0.23
162.1012 C11H14O+ 1 162.1039 -16.52
163.1117 C11H15O+ 1 163.1117 -0.4
165.0707 C13H9+ 1 165.0699 4.79
166.0781 C13H10+ 1 166.0777 2.43
167.086 C13H11+ 1 167.0855 3.04
168.0907 C13H12+ 1 168.0934 -16.05
169.0638 C12H9O+ 1 169.0648 -5.8
169.1008 C13H13+ 1 169.1012 -2.33
170.0725 C12H10O+ 1 170.0726 -0.4
171.0797 C12H11O+ 1 171.0804 -4.39
171.1171 C13H15+ 1 171.1168 1.84
172.0872 C12H12O+ 1 172.0883 -6.31
172.122 C13H16+ 1 172.1247 -15.61
173.096 C12H13O+ 1 173.0961 -0.38
174.1002 C12H14O+ 1 174.1039 -21.59
175.0741 C11H11O2+ 1 175.0754 -7.29
175.112 C12H15O+ 1 175.1117 1.46
178.0779 C14H10+ 1 178.0777 1.17
179.0855 C14H11+ 1 179.0855 -0.31
180.0923 C14H12+ 1 180.0934 -6.11
181.0645 C13H9O+ 1 181.0648 -1.59
181.1014 C14H13+ 1 181.1012 1.34
182.0722 C13H10O+ 1 182.0726 -2.45
182.1055 C14H14+ 1 182.109 -19
183.0809 C13H11O+ 1 183.0804 2.34
183.1164 C14H15+ 1 183.1168 -2.35
184.0881 C13H12O+ 1 184.0883 -0.92
185.0958 C13H13O+ 1 185.0961 -1.4
186.1004 C13H14O+ 1 186.1039 -18.83
187.1104 C13H15O+ 1 187.1117 -7.33
191.0861 C15H11+ 1 191.0855 2.89
192.0927 C15H12+ 1 192.0934 -3.14
193.0998 C15H13+ 1 193.1012 -6.98
194.0727 C14H10O+ 1 194.0726 0.54
194.1085 C15H14+ 1 194.109 -2.37
195.0811 C14H11O+ 1 195.0804 3.16
195.1169 C15H15+ 1 195.1168 0.38
196.0883 C14H12O+ 1 196.0883 0.32
197.0953 C14H13O+ 1 197.0961 -3.9
198.1036 C14H14O+ 1 198.1039 -1.61
199.1117 C14H15O+ 1 199.1117 -0.1
200.1178 C14H16O+ 1 200.1196 -8.91
203.0867 C16H11+ 1 203.0855 5.59
204.0907 C16H12+ 1 204.0934 -13.11
205.1005 C16H13+ 1 205.1012 -3.3
206.1103 C16H14+ 1 206.109 6.31
207.0827 C15H11O+ 1 207.0804 10.82
207.115 C16H15+ 1 207.1168 -8.86
208.0886 C15H12O+ 1 208.0883 1.45
209.0958 C15H13O+ 1 209.0961 -1.46
210.1044 C15H14O+ 1 210.1039 2.33
211.1117 C15H15O+ 1 211.1117 -0.34
212.119 C15H16O+ 1 212.1196 -2.88
213.1285 C15H17O+ 1 213.1274 5.12
217.1028 C17H13+ 1 217.1012 7.56
218.11 C17H14+ 1 218.109 4.36
221.0961 C16H13O+ 1 221.0961 0.16
222.1037 C16H14O+ 1 222.1039 -1.15
223.1124 C16H15O+ 1 223.1117 2.75
224.118 C16H16O+ 1 224.1196 -6.92
225.1263 C16H17O+ 1 225.1274 -4.78
235.1117 C17H15O+ 1 235.1117 -0.19
236.1183 C17H16O+ 1 236.1196 -5.17
237.1266 C17H17O+ 1 237.1274 -3.49
238.1329 C17H18O+ 1 238.1352 -9.62
239.14 C17H19O+ 1 239.143 -12.69
249.1288 C18H17O+ 1 249.1274 5.84
250.1328 C18H18O+ 1 250.1352 -9.69
251.1423 C18H19O+ 1 251.143 -2.77
264.1489 C19H20O+ 1 264.1509 -7.4
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
115.0543 3756 227
116.0609 1092 66
117.0702 2044 123
119.0853 4468 270
121.0647 16488 999
121.1009 4920 298
122.0686 1604 97
123.0791 416 25
127.0534 768 46
128.0622 5312 321
129.0697 4864 294
130.0772 2536 153
131.0489 1744 105
131.0847 5788 350
132.057 3792 229
132.0905 756 45
133.0641 2716 164
133.1008 1948 118
135.0801 6684 404
135.1175 404 24
137.0956 428 25
141.071 1888 114
142.0771 2752 166
143.0851 3908 236
144.0579 1212 73
144.0914 788 47
145.0648 5444 329
145.1013 6708 406
146.0713 2512 152
147.0804 9148 554
147.1166 1584 95
148.1212 300 18
149.096 9620 582
152.062 860 52
153.0689 616 37
154.0772 716 43
155.0855 1116 67
156.094 1436 87
157.0644 904 54
157.101 1596 96
158.0729 3164 191
158.106 472 28
159.0804 4944 299
159.1173 516 31
160.0853 1296 78
161.0961 3108 188
162.1012 424 25
163.1117 1312 79
165.0707 1944 117
166.0781 1032 62
167.086 1312 79
168.0907 552 33
169.0638 844 51
169.1008 644 39
170.0725 1440 87
171.0797 4260 258
171.1171 1164 70
172.0872 1656 100
172.122 384 23
173.096 3936 238
174.1002 660 39
175.0741 360 21
175.112 632 38
178.0779 400 24
179.0855 1168 70
180.0923 432 26
181.0645 984 59
181.1014 988 59
182.0722 548 33
182.1055 340 20
183.0809 1316 79
183.1164 308 18
184.0881 952 57
185.0958 5464 331
186.1004 988 59
187.1104 768 46
191.0861 500 30
192.0927 544 32
193.0998 712 43
194.0727 852 51
194.1085 344 20
195.0811 2416 146
195.1169 396 23
196.0883 1484 89
197.0953 2448 148
198.1036 1160 70
199.1117 1252 75
200.1178 408 24
203.0867 584 35
204.0907 336 20
205.1005 624 37
206.1103 348 21
207.0827 372 22
207.115 408 24
208.0886 1604 97
209.0958 2480 150
210.1044 1236 74
211.1117 1236 74
212.119 372 22
213.1285 448 27
217.1028 432 26
218.11 312 18
221.0961 1016 61
222.1037 1544 93
223.1124 1936 117
224.118 900 54
225.1263 788 47
235.1117 712 43
236.1183 608 36
237.1266 1312 79
238.1329 436 26
239.14 620 37
249.1288 948 57
250.1328 332 20
251.1423 476 28
264.1489 540 32
//
