ACCESSION: MSBNK-CASMI_2016-SM873802
RECORD_TITLE: Exemestane; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8738
CH$NAME: Exemestane
CH$NAME: 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$EXACT_MASS: 296.17763
CH$SMILES: CC12CCC3C(CC(=C)C4=CC(=O)C=CC34C)C1CCC2=O
CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3
CH$LINK: CAS
107868-30-4
CH$LINK: PUBCHEM
CID:4460995
CH$LINK: INCHIKEY
BFYIZQONLCFLEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3659700
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.255 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 299.2003
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-2950000000-4cf24b13d94a772b6ca4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 3.42
55.0545 C4H7+ 1 55.0542 4.3
57.0338 C3H5O+ 1 57.0335 4.84
67.0543 C5H7+ 1 67.0542 1.18
69.0335 C4H5O+ 1 69.0335 0.41
69.07 C5H9+ 1 69.0699 1.61
71.0493 C4H7O+ 1 71.0491 2.06
77.0386 C6H5+ 1 77.0386 0.42
79.0543 C6H7+ 1 79.0542 0.34
81.0699 C6H9+ 1 81.0699 0.37
83.0491 C5H7O+ 1 83.0491 0.06
91.0542 C7H7+ 1 91.0542 -0.09
93.0699 C7H9+ 1 93.0699 0.04
95.0492 C6H7O+ 1 95.0491 0.52
95.0855 C7H11+ 1 95.0855 0.03
97.0648 C6H9O+ 1 97.0648 0.03
103.0541 C8H7+ 1 103.0542 -0.84
105.0699 C8H9+ 1 105.0699 0.12
107.0492 C7H7O+ 1 107.0491 0.27
107.0855 C8H11+ 1 107.0855 -0.02
109.0648 C7H9O+ 1 109.0648 0.21
109.1013 C8H13+ 1 109.1012 1.05
111.0804 C7H11O+ 1 111.0804 -0.26
115.0544 C9H7+ 1 115.0542 1.13
117.0699 C9H9+ 1 117.0699 -0.11
119.0855 C9H11+ 1 119.0855 0.16
121.0648 C8H9O+ 1 121.0648 0.11
121.1012 C9H13+ 1 121.1012 0.11
123.0804 C8H11O+ 1 123.0804 0
123.1168 C9H15+ 1 123.1168 -0.31
125.096 C8H13O+ 1 125.0961 -1.09
128.062 C10H8+ 1 128.0621 -0.66
129.0699 C10H9+ 1 129.0699 0.16
130.0776 C10H10+ 1 130.0777 -0.67
131.0855 C10H11+ 1 131.0855 0.13
132.0568 C9H8O+ 1 132.057 -1.44
133.0648 C9H9O+ 1 133.0648 -0.06
133.1012 C10H13+ 1 133.1012 0.33
135.0804 C9H11O+ 1 135.0804 0.03
135.1169 C10H15+ 1 135.1168 0.64
137.0596 C8H9O2+ 1 137.0597 -0.52
137.096 C9H13O+ 1 137.0961 -0.58
142.0776 C11H10+ 1 142.0777 -0.63
143.0856 C11H11+ 1 143.0855 0.48
145.0647 C10H9O+ 1 145.0648 -0.41
145.1012 C11H13+ 1 145.1012 -0.05
146.0728 C10H10O+ 1 146.0726 1.32
147.0804 C10H11O+ 1 147.0804 -0.11
147.1168 C11H15+ 1 147.1168 -0.16
149.0961 C10H13O+ 1 149.0961 0.28
151.1117 C10H15O+ 1 151.1117 -0.26
155.0858 C12H11+ 1 155.0855 2.05
156.0934 C12H12+ 1 156.0934 0.1
157.065 C11H9O+ 1 157.0648 1.54
157.1011 C12H13+ 1 157.1012 -0.65
158.0726 C11H10O+ 1 158.0726 -0.09
159.0804 C11H11O+ 1 159.0804 -0.16
159.1169 C12H15+ 1 159.1168 0.45
161.0961 C11H13O+ 1 161.0961 -0.02
161.1325 C12H17+ 1 161.1325 0.21
163.1117 C11H15O+ 1 163.1117 -0.44
167.0855 C13H11+ 1 167.0855 -0.04
169.1011 C13H13+ 1 169.1012 -0.63
171.0805 C12H11O+ 1 171.0804 0.18
171.1168 C13H15+ 1 171.1168 0.13
172.0882 C12H12O+ 1 172.0883 -0.24
173.0961 C12H13O+ 1 173.0961 0.14
175.0754 C11H11O2+ 1 175.0754 0.31
175.1115 C12H15O+ 1 175.1117 -1.31
177.1274 C12H17O+ 1 177.1274 0.21
179.0854 C14H11+ 1 179.0855 -0.57
181.1012 C14H13+ 1 181.1012 0.15
183.0813 C13H11O+ 1 183.0804 4.81
183.1169 C14H15+ 1 183.1168 0.52
184.089 C13H12O+ 1 184.0883 3.81
185.0961 C13H13O+ 1 185.0961 0.02
187.0752 C12H11O2+ 1 187.0754 -0.71
187.1117 C13H15O+ 1 187.1117 -0.27
189.1274 C13H17O+ 1 189.1274 -0.15
193.1013 C15H13+ 1 193.1012 0.52
195.0806 C14H11O+ 1 195.0804 0.59
197.0961 C14H13O+ 1 197.0961 0.09
198.1036 C14H14O+ 1 198.1039 -1.74
199.1116 C14H15O+ 1 199.1117 -0.56
201.1274 C14H17O+ 1 201.1274 -0.05
207.1164 C16H15+ 1 207.1168 -1.89
208.088 C15H12O+ 1 208.0883 -1.23
209.096 C15H13O+ 1 209.0961 -0.25
209.1323 C16H17+ 1 209.1325 -0.65
211.1119 C15H15O+ 1 211.1117 0.74
213.1273 C15H17O+ 1 213.1274 -0.22
215.1064 C14H15O2+ 1 215.1067 -1.05
221.1322 C17H17+ 1 221.1325 -1.31
222.1041 C16H14O+ 1 222.1039 0.82
223.1117 C16H15O+ 1 223.1117 0.02
224.1195 C16H16O+ 1 224.1196 -0.29
225.1275 C16H17O+ 1 225.1274 0.27
227.1437 C16H19O+ 1 227.143 2.81
235.1121 C17H15O+ 1 235.1117 1.66
236.1194 C17H16O+ 1 236.1196 -0.59
237.1273 C17H17O+ 1 237.1274 -0.24
239.1432 C17H19O+ 1 239.143 0.52
246.1398 C19H18+ 1 246.1403 -2.04
249.1273 C18H17O+ 1 249.1274 -0.57
250.1353 C18H18O+ 1 250.1352 0.25
251.1434 C18H19O+ 1 251.143 1.25
251.1797 C19H23+ 1 251.1794 1.03
253.1586 C18H21O+ 1 253.1587 -0.29
255.1379 C17H19O2+ 1 255.138 -0.09
255.1744 C18H23O+ 1 255.1743 0.3
264.1509 C19H20O+ 1 264.1509 -0.05
269.1902 C19H25O+ 1 269.19 0.9
279.1745 C20H23O+ 1 279.1743 0.51
297.1851 C20H25O2+ 1 297.1849 0.51
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
55.018 371224.7 11
55.0545 316821.2 10
57.0338 33451.1 1
67.0543 554520.4 17
69.0335 79677.4 2
69.07 90332.9 2
71.0493 46006.5 1
77.0386 270530.2 8
79.0543 3814377 120
81.0699 1031073.4 32
83.0491 261522.2 8
91.0542 2178093.8 68
93.0699 8306447.5 262
95.0492 344855.1 10
95.0855 773956.8 24
97.0648 1939084.1 61
103.0541 84752.4 2
105.0699 5213869 164
107.0492 265053.5 8
107.0855 4088534 129
109.0648 490548.4 15
109.1013 260227.2 8
111.0804 144326.5 4
115.0544 238035.6 7
117.0699 583048.8 18
119.0855 1552000.6 49
121.0648 8009788 253
121.1012 11852252 374
123.0804 464099.6 14
123.1168 219664.4 6
125.096 43145.3 1
128.062 160901.9 5
129.0699 945812.5 29
130.0776 189094.4 5
131.0855 2284041.2 72
132.0568 55957 1
133.0648 796691.8 25
133.1012 1223329.1 38
135.0804 3655272.5 115
135.1169 498100 15
137.0596 71667.6 2
137.096 252117 7
142.0776 64326.9 2
143.0856 645892.2 20
145.0647 1075454.4 33
145.1012 3751661 118
146.0728 53320.4 1
147.0804 2744881.8 86
147.1168 977957.1 30
149.0961 10407279 329
151.1117 152130.8 4
155.0858 42197.6 1
156.0934 159850.4 5
157.065 35624.2 1
157.1011 208248.5 6
158.0726 234525.5 7
159.0804 1202246.6 38
159.1169 74456.5 2
161.0961 1556191.2 49
161.1325 148896 4
163.1117 1486844.1 47
167.0855 55437.5 1
169.1011 68311.1 2
171.0805 529020 16
171.1168 1383259.1 43
172.0882 89635.6 2
173.0961 1190846.9 37
175.0754 246520.9 7
175.1115 328416.8 10
177.1274 268992.4 8
179.0854 57815.6 1
181.1012 66090.4 2
183.0813 41079.1 1
183.1169 45495 1
184.089 54046.8 1
185.0961 2693059.8 85
187.0752 52096.1 1
187.1117 722521.8 22
189.1274 1120769.1 35
193.1013 63598.2 2
195.0806 261360.4 8
197.0961 429849.9 13
198.1036 41938.6 1
199.1116 489625.2 15
201.1274 529319.1 16
207.1164 47400.1 1
208.088 224296.3 7
209.096 489001.3 15
209.1323 67328.5 2
211.1119 364315.6 11
213.1273 249749.1 7
215.1064 178758.6 5
221.1322 51851 1
222.1041 209909.3 6
223.1117 553802.4 17
224.1195 44242.8 1
225.1275 262083.4 8
227.1437 89730.7 2
235.1121 80528.2 2
236.1194 58212.6 1
237.1273 865023.3 27
239.1432 815523.9 25
246.1398 42217.7 1
249.1273 51749.3 1
250.1353 142414 4
251.1434 443694.5 14
251.1797 59035.8 1
253.1586 761199.5 24
255.1379 72575.4 2
255.1744 203342.3 6
264.1509 221948.1 7
269.1902 67058.7 2
279.1745 7347305 232
297.1851 31601176 999
//
