ACCESSION: MSBNK-Athens_Univ-AU224205
RECORD_TITLE: Exemestane; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.194 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$FOCUSED_ION: BASE_PEAK 297.1865
MS$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$SPLASH: splash10-00wa-0900000000-ec533e47176e668d1ee9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.49
  116.0596 C9H8+ 1 116.0621 -21.43
  117.0697 C9H9+ 1 117.0699 -1.28
  119.0858 C9H11+ 1 119.0855 2.13
  121.0649 C8H9O+ 1 121.0648 1
  121.1008 C9H13+ 1 121.1012 -2.79
  127.0539 C10H7+ 1 127.0542 -2.73
  128.062 C10H8+ 1 128.0621 -0.17
  129.0694 C10H9+ 1 129.0699 -3.67
  130.0773 C10H10+ 1 130.0777 -3
  131.0489 C9H7O+ 1 131.0491 -1.51
  131.0851 C10H11+ 1 131.0855 -3.16
  132.057 C9H8O+ 1 132.057 0.41
  133.0636 C9H9O+ 1 133.0648 -8.92
  133.1008 C10H13+ 1 133.1012 -2.85
  134.0693 C9H10O+ 1 134.0726 -24.74
  135.0423 C8H7O2+ 1 135.0441 -12.72
  135.0806 C9H11O+ 1 135.0804 1.47
  139.0538 C11H7+ 1 139.0542 -2.89
  141.0694 C11H9+ 1 141.0699 -3.39
  142.0775 C11H10+ 1 142.0777 -1.63
  143.0857 C11H11+ 1 143.0855 1.5
  144.0582 C10H8O+ 1 144.057 8.24
  144.0931 C11H12+ 1 144.0934 -1.59
  145.0647 C10H9O+ 1 145.0648 -0.56
  145.102 C11H13+ 1 145.1012 5.85
  146.0719 C10H10O+ 1 146.0726 -5.07
  147.0804 C10H11O+ 1 147.0804 -0.19
  147.1169 C11H15+ 1 147.1168 0.6
  149.0963 C10H13O+ 1 149.0961 1.44
  152.0621 C12H8+ 1 152.0621 0.04
  153.0689 C12H9+ 1 153.0699 -6.23
  154.0769 C12H10+ 1 154.0777 -5.14
  155.0847 C12H11+ 1 155.0855 -5.63
  156.0939 C12H12+ 1 156.0934 3.56
  157.0647 C11H9O+ 1 157.0648 -0.68
  157.1015 C12H13+ 1 157.1012 1.96
  158.0724 C11H10O+ 1 158.0726 -1.08
  159.0802 C11H11O+ 1 159.0804 -1.72
  160.0847 C11H12O+ 1 160.0883 -22.22
  161.0966 C11H13O+ 1 161.0961 3.15
  163.1129 C11H15O+ 1 163.1117 7.26
  165.0696 C13H9+ 1 165.0699 -1.68
  166.0764 C13H10+ 1 166.0777 -7.69
  167.0852 C13H11+ 1 167.0855 -1.73
  168.0574 C12H8O+ 1 168.057 2.31
  168.0921 C13H12+ 1 168.0934 -7.4
  169.0656 C12H9O+ 1 169.0648 4.59
  169.1005 C13H13+ 1 169.1012 -4.28
  170.0733 C12H10O+ 1 170.0726 4.12
  171.0803 C12H11O+ 1 171.0804 -0.77
  172.0873 C12H12O+ 1 172.0883 -5.43
  173.0945 C12H13O+ 1 173.0961 -9.29
  178.0778 C14H10+ 1 178.0777 0.3
  179.0862 C14H11+ 1 179.0855 3.54
  180.0916 C14H12+ 1 180.0934 -9.56
  181.0648 C13H9O+ 1 181.0648 -0.16
  181.1016 C14H13+ 1 181.1012 2.34
  182.0717 C13H10O+ 1 182.0726 -5.01
  183.0799 C13H11O+ 1 183.0804 -2.95
  183.1143 C14H15+ 1 183.1168 -13.81
  184.0887 C13H12O+ 1 184.0883 2.19
  185.0969 C13H13O+ 1 185.0961 4.32
  186.1024 C13H14O+ 1 186.1039 -8.25
  189.0702 C15H9+ 1 189.0699 1.95
  190.0775 C15H10+ 1 190.0777 -1.23
  191.0864 C15H11+ 1 191.0855 4.73
  192.094 C15H12+ 1 192.0934 3.35
  193.1017 C15H13+ 1 193.1012 2.7
  194.0723 C14H10O+ 1 194.0726 -1.77
  194.1074 C15H14+ 1 194.109 -8.3
  195.0807 C14H11O+ 1 195.0804 1.39
  196.0872 C14H12O+ 1 196.0883 -5.26
  197.0956 C14H13O+ 1 197.0961 -2.47
  198.1067 C14H14O+ 1 198.1039 14.24
  199.1139 C14H15O+ 1 199.1117 10.6
  202.0785 C16H10+ 1 202.0777 3.97
  203.0852 C16H11+ 1 203.0855 -1.37
  204.0935 C16H12+ 1 204.0934 0.88
  205.1034 C16H13+ 1 205.1012 10.77
  206.1089 C16H14+ 1 206.109 -0.34
  207.0807 C15H11O+ 1 207.0804 1.48
  208.0895 C15H12O+ 1 208.0883 5.8
  209.096 C15H13O+ 1 209.0961 -0.39
  210.1014 C15H14O+ 1 210.1039 -12
  211.113 C15H15O+ 1 211.1117 5.92
  220.0884 C16H12O+ 1 220.0883 0.58
  221.0955 C16H13O+ 1 221.0961 -2.69
  222.1044 C16H14O+ 1 222.1039 2.25
  223.1122 C16H15O+ 1 223.1117 1.96
  235.1137 C17H15O+ 1 235.1117 8.2
  249.1271 C18H17O+ 1 249.1274 -0.99
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  115.0542 5568 531
  116.0596 1320 126
  117.0697 3008 287
  119.0858 3176 303
  121.0649 10456 999
  121.1008 2192 209
  127.0539 1276 121
  128.062 5828 556
  129.0694 4924 470
  130.0773 2164 206
  131.0489 3640 347
  131.0851 3128 298
  132.057 4180 399
  133.0636 1340 128
  133.1008 1028 98
  134.0693 452 43
  135.0423 300 28
  135.0806 2088 199
  139.0538 424 40
  141.0694 3828 365
  142.0775 3196 305
  143.0857 1828 174
  144.0582 1524 145
  144.0931 776 74
  145.0647 4928 470
  145.102 2780 265
  146.0719 1848 176
  147.0804 3708 354
  147.1169 556 53
  149.0963 1888 180
  152.0621 1948 186
  153.0689 1624 155
  154.0769 860 82
  155.0847 1316 125
  156.0939 596 56
  157.0647 1840 175
  157.1015 1052 100
  158.0724 4020 384
  159.0802 2704 258
  160.0847 568 54
  161.0966 1148 109
  163.1129 476 45
  165.0696 2548 243
  166.0764 964 92
  167.0852 1180 112
  168.0574 372 35
  168.0921 340 32
  169.0656 1272 121
  169.1005 440 42
  170.0733 1260 120
  171.0803 1704 162
  172.0873 1368 130
  173.0945 1420 135
  178.0778 1472 140
  179.0862 1456 139
  180.0916 620 59
  181.0648 1696 162
  181.1016 480 45
  182.0717 1052 100
  183.0799 1028 98
  183.1143 372 35
  184.0887 792 75
  185.0969 2304 220
  186.1024 312 29
  189.0702 420 40
  190.0775 668 63
  191.0864 660 63
  192.094 416 39
  193.1017 1008 96
  194.0723 928 88
  194.1074 328 31
  195.0807 1684 160
  196.0872 1064 101
  197.0956 920 87
  198.1067 432 41
  199.1139 324 30
  202.0785 304 29
  203.0852 896 85
  204.0935 656 62
  205.1034 684 65
  206.1089 356 34
  207.0807 1152 110
  208.0895 1296 123
  209.096 1232 117
  210.1014 452 43
  211.113 628 60
  220.0884 460 43
  221.0955 1120 107
  222.1044 884 84
  223.1122 576 55
  235.1137 600 57
  249.1271 364 34
//