ACCESSION: MSBNK-UFZ-WANA221611C9CFPH
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 296.177630008
CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.172 min
MS$FOCUSED_ION: BASE_PEAK 297.1852
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4689975
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-053r-1930000000-3aff6a0baf0b74ecc5c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.94
67.0541 C5H7+ 1 67.0542 -1.22
79.0543 C6H7+ 1 79.0542 0.84
81.0699 C6H9+ 1 81.0699 0.58
83.0492 C5H7O+ 1 83.0491 0.79
91.0544 C7H7+ 1 91.0542 2.13
93.07 C7H9+ 1 93.0699 1.41
95.0856 C7H11+ 1 95.0855 1.03
105.07 C8H9+ 1 105.0699 1.24
107.0493 C7H7O+ 1 107.0491 1.36
107.0857 C8H11+ 1 107.0855 1.78
109.0649 C7H9O+ 1 109.0648 0.98
109.1013 C8H13+ 1 109.1012 1.11
111.0806 C7H11O+ 1 111.0804 1.86
117.0701 C9H9+ 1 117.0699 1.94
119.0857 C9H11+ 1 119.0855 1.14
121.0649 C8H9O+ 1 121.0648 0.75
121.1013 C9H13+ 1 121.1012 0.68
123.0806 C8H11O+ 1 123.0804 1.1
129.07 C10H9+ 1 129.0699 0.61
131.0856 C10H11+ 1 131.0855 0.72
133.0646 C9H9O+ 1 133.0648 -1.17
133.1013 C10H13+ 1 133.1012 1.17
135.0805 C9H11O+ 1 135.0804 0.65
135.1169 C10H15+ 1 135.1168 0.59
137.0962 C9H13O+ 1 137.0961 1.08
141.0701 C11H9+ 1 141.0699 1.92
143.0856 C11H11+ 1 143.0855 0.83
145.1013 C11H13+ 1 145.1012 0.81
147.0807 C10H11O+ 1 147.0804 1.79
147.117 C11H15+ 1 147.1168 0.9
149.0964 C10H13O+ 1 149.0961 1.76
149.1329 C11H17+ 1 149.1325 3.03
155.0855 C12H11+ 1 155.0855 0.01
157.1013 C12H13+ 1 157.1012 0.87
159.0804 C11H11O+ 1 159.0804 0.04
159.117 C12H15+ 1 159.1168 0.94
161.0962 C11H13O+ 1 161.0961 0.5
161.1327 C12H17+ 1 161.1325 1.58
163.112 C11H15O+ 1 163.1117 1.51
167.0855 C13H11+ 1 167.0855 0.12
169.1014 C13H13+ 1 169.1012 1.21
171.0804 C12H11O+ 1 171.0804 0.01
171.117 C13H15+ 1 171.1168 1.03
173.0959 C12H13O+ 1 173.0961 -1.39
173.1327 C13H17+ 1 173.1325 1.12
175.1117 C12H15O+ 1 175.1117 -0.14
177.1275 C12H17O+ 1 177.1274 0.82
179.0851 C14H11+ 1 179.0855 -2.3
181.1014 C14H13+ 1 181.1012 1.11
183.1171 C14H15+ 1 183.1168 1.54
185.0961 C13H13O+ 1 185.0961 -0.06
185.1327 C14H17+ 1 185.1325 1.13
187.1118 C13H15O+ 1 187.1117 0.29
187.1481 C14H19+ 1 187.1481 0
189.1278 C13H17O+ 1 189.1274 1.93
193.1014 C15H13+ 1 193.1012 1.09
195.1169 C15H15+ 1 195.1168 0.56
197.1326 C15H17+ 1 197.1325 0.57
199.1124 C14H15O+ 1 199.1117 3.08
199.1483 C15H19+ 1 199.1481 0.97
201.1275 C14H17O+ 1 201.1274 0.42
207.1163 C16H15+ 1 207.1168 -2.37
209.1332 C16H17+ 1 209.1325 3.59
211.1122 C15H15O+ 1 211.1117 2.1
211.1483 C16H19+ 1 211.1481 0.91
213.1274 C15H17O+ 1 213.1274 -0.04
213.1639 C16H21+ 1 213.1638 0.7
221.1326 C17H17+ 1 221.1325 0.61
223.1483 C17H19+ 1 223.1481 0.62
225.1277 C16H17O+ 1 225.1274 1.22
227.1433 C16H19O+ 1 227.143 1.29
229.1585 C16H21O+ 1 229.1587 -0.77
231.1745 C16H23O+ 1 231.1743 0.5
235.1484 C18H19+ 1 235.1481 1.13
237.1631 C18H21+ 1 237.1638 -2.92
239.1431 C17H19O+ 1 239.143 0.42
239.1795 C18H23+ 1 239.1794 0.25
241.1586 C17H21O+ 1 241.1587 -0.58
248.1565 C19H20+ 1 248.156 2.03
253.1585 C18H21O+ 1 253.1587 -0.71
253.1957 C19H25+ 1 253.1951 2.39
263.1796 C20H23+ 1 263.1794 0.62
281.1901 C20H25O+ 1 281.19 0.39
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
55.0541 1213.1 17
67.0541 2937.4 41
79.0543 5299.7 74
81.0699 11982.7 169
83.0492 24379.8 344
91.0544 5677.9 80
93.07 10932.3 154
95.0856 10572.9 149
105.07 13829.3 195
107.0493 9576.7 135
107.0857 11177.5 158
109.0649 70614.1 999
109.1013 5481.7 77
111.0806 5516.8 78
117.0701 7182.9 101
119.0857 26725.2 378
121.0649 3779.6 53
121.1013 10270 145
123.0806 7773.2 109
129.07 5229.9 73
131.0856 20326.5 287
133.0646 2462.8 34
133.1013 11797.2 166
135.0805 15823.3 223
135.1169 3452.7 48
137.0962 2567.7 36
141.0701 1605.2 22
143.0856 13596.2 192
145.1013 29291 414
147.0807 5525.5 78
147.117 7187.4 101
149.0964 13349.8 188
149.1329 1777.8 25
155.0855 3322.9 47
157.1013 14135.5 199
159.0804 5138.4 72
159.117 11830.6 167
161.0962 7392.4 104
161.1327 6630.2 93
163.112 9962.7 140
167.0855 2174.7 30
169.1014 11069.6 156
171.0804 1881.7 26
171.117 25947.3 367
173.0959 2908.2 41
173.1327 15061.9 213
175.1117 5751.1 81
177.1275 1617.1 22
179.0851 1274.5 18
181.1014 5358.4 75
183.1171 6813.6 96
185.0961 4563 64
185.1327 12501.8 176
187.1118 3906.1 55
187.1481 1663 23
189.1278 2985.5 42
193.1014 2378.7 33
195.1169 6567.2 92
197.1326 6471.8 91
199.1124 2704.8 38
199.1483 5884.6 83
201.1275 4340.9 61
207.1163 4381.4 61
209.1332 3506.4 49
211.1122 2388.3 33
211.1483 10244.9 144
213.1274 2134.7 30
213.1639 17168.9 242
221.1326 8456.9 119
223.1483 12037.8 170
225.1277 3692.6 52
227.1433 2007.1 28
229.1585 2858.5 40
231.1745 54184.2 766
235.1484 4543.1 64
237.1631 2844 40
239.1431 2784.6 39
239.1795 5420.9 76
241.1586 2040.4 28
248.1565 1105.4 15
253.1585 3784.6 53
253.1957 2102.4 29
263.1796 12429.4 175
281.1901 24026.6 339
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