ACCESSION: MSBNK-UFZ-WANA221613D9F1PH
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0a59-1910000000-ef6eceb5574bc7099265
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.31
79.0544 C6H7+ 1 79.0542 1.61
81.07 C6H9+ 1 81.0699 1.9
83.0493 C5H7O+ 1 83.0491 1.8
91.0544 C7H7+ 1 91.0542 1.96
93.0701 C7H9+ 1 93.0699 2.31
95.0857 C7H11+ 1 95.0855 1.43
105.0701 C8H9+ 1 105.0699 1.97
107.0494 C7H7O+ 1 107.0491 2.36
107.0858 C8H11+ 1 107.0855 2.14
109.065 C7H9O+ 1 109.0648 1.68
109.1014 C8H13+ 1 109.1012 1.95
111.0807 C7H11O+ 1 111.0804 2.2
117.0702 C9H9+ 1 117.0699 2.46
119.0857 C9H11+ 1 119.0855 1.33
121.065 C8H9O+ 1 121.0648 1.89
121.1014 C9H13+ 1 121.1012 1.62
123.0808 C8H11O+ 1 123.0804 2.71
129.0701 C10H9+ 1 129.0699 1.44
131.0857 C10H11+ 1 131.0855 1.42
133.0653 C9H9O+ 1 133.0648 3.99
133.1013 C10H13+ 1 133.1012 0.94
135.0807 C9H11O+ 1 135.0804 1.78
137.0966 C9H13O+ 1 137.0961 3.64
141.0698 C11H9+ 1 141.0699 -0.35
143.0858 C11H11+ 1 143.0855 1.68
145.1014 C11H13+ 1 145.1012 1.86
147.081 C10H11O+ 1 147.0804 3.66
147.1169 C11H15+ 1 147.1168 0.28
149.0963 C10H13O+ 1 149.0961 1.15
155.0855 C12H11+ 1 155.0855 0.01
156.0937 C12H12+ 1 156.0934 2.25
157.1015 C12H13+ 1 157.1012 1.84
159.0801 C11H11O+ 1 159.0804 -1.88
159.1171 C12H15+ 1 159.1168 1.52
161.0966 C11H13O+ 1 161.0961 3.34
161.1325 C12H17+ 1 161.1325 0.44
163.1121 C11H15O+ 1 163.1117 2.07
169.1014 C13H13+ 1 169.1012 1.12
171.0804 C12H11O+ 1 171.0804 -0.53
171.117 C13H15+ 1 171.1168 0.76
173.0964 C12H13O+ 1 173.0961 1.52
173.1328 C13H17+ 1 173.1325 1.82
175.1121 C12H15O+ 1 175.1117 1.95
181.1014 C14H13+ 1 181.1012 1.28
183.1173 C14H15+ 1 183.1168 2.79
185.0955 C13H13O+ 1 185.0961 -3.44
185.1326 C14H17+ 1 185.1325 0.56
189.1272 C13H17O+ 1 189.1274 -0.9
195.1174 C15H15+ 1 195.1168 2.9
197.133 C15H17+ 1 197.1325 2.58
199.1485 C15H19+ 1 199.1481 1.66
207.1172 C16H15+ 1 207.1168 1.68
209.1331 C16H17+ 1 209.1325 3.01
211.1487 C16H19+ 1 211.1481 2.57
213.1643 C16H21+ 1 213.1638 2.64
221.133 C17H17+ 1 221.1325 2.48
223.1488 C17H19+ 1 223.1481 2.81
231.1747 C16H23O+ 1 231.1743 1.36
235.1476 C18H19+ 1 235.1481 -2.37
239.1427 C17H19O+ 1 239.143 -1.56
263.1795 C20H23+ 1 263.1794 0.16
281.1892 C20H25O+ 1 281.19 -2.65
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
67.0542 1940.2 40
79.0544 4645.8 97
81.07 7112.3 148
83.0493 16247.2 339
91.0544 5981.9 124
93.0701 10904 227
95.0857 6639.1 138
105.0701 11283.2 235
107.0494 6455.1 134
107.0858 7683 160
109.065 47810.5 999
109.1014 4920.8 102
111.0807 2359.1 49
117.0702 5700.1 119
119.0857 13546.6 283
121.065 2699 56
121.1014 6983.2 145
123.0808 3972.5 83
129.0701 4003.5 83
131.0857 12905.6 269
133.0653 1557.7 32
133.1013 6028.2 125
135.0807 10214.2 213
137.0966 1159.6 24
141.0698 1102.4 23
143.0858 8603.4 179
145.1014 14958.2 312
147.081 3235.8 67
147.1169 3699.6 77
149.0963 5008.6 104
155.0855 1915.7 40
156.0937 1391 29
157.1015 7810.5 163
159.0801 1408.5 29
159.1171 5847.1 122
161.0966 4912.3 102
161.1325 4734.3 98
163.1121 4012.5 83
169.1014 4861 101
171.0804 1538.5 32
171.117 11928.4 249
173.0964 1469.2 30
173.1328 6608.6 138
175.1121 2610 54
181.1014 2057.6 42
183.1173 3553.1 74
185.0955 1162.6 24
185.1326 4823.8 100
189.1272 1333 27
195.1174 2902.2 60
197.133 1302.9 27
199.1485 2078 43
207.1172 1409.2 29
209.1331 1136.8 23
211.1487 3532.1 73
213.1643 7346.7 153
221.133 2676.7 55
223.1488 3944.3 82
231.1747 17141.5 358
235.1476 2197.3 45
239.1427 1253.7 26
263.1795 2059.9 43
281.1892 2699.6 56
//
