ACCESSION: MSBNK-Eawag-EA066114
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 661
CH$NAME: Exemestane
CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-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$EXACT_MASS: 296.1776
CH$SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
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$LINK: KEGG
C08162
CH$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 297.1859
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0890000000-43dff5a59fc535cf2f01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 -0.18
97.0648 C6H9O+ 1 97.0648 0.5
105.0699 C8H9+ 1 105.0699 0.22
107.0854 C8H11+ 1 107.0855 -0.72
121.0648 C8H9O+ 1 121.0648 -0.09
121.1012 C9H13+ 1 121.1012 -0.22
123.1167 C9H15+ 1 123.1168 -0.62
131.0854 C10H11+ 1 131.0855 -0.74
133.0651 C9H9O+ 1 133.0648 2.24
133.1011 C10H13+ 1 133.1012 -0.8
135.0804 C9H11O+ 1 135.0804 -0.31
137.096 C9H13O+ 1 137.0961 -0.89
145.0651 C10H9O+ 1 145.0648 1.92
145.1011 C11H13+ 1 145.1012 -0.46
147.0804 C10H11O+ 1 147.0804 -0.55
147.1166 C11H15+ 1 147.1168 -1.27
149.096 C10H13O+ 1 149.0961 -0.41
159.0804 C11H11O+ 1 159.0804 -0.2
161.096 C11H13O+ 1 161.0961 -0.38
161.1324 C12H17+ 1 161.1325 -0.6
163.1117 C11H15O+ 1 163.1117 -0.25
171.0801 C12H11O+ 1 171.0804 -1.88
171.1167 C13H15+ 1 171.1168 -0.62
173.0961 C12H13O+ 1 173.0961 0.11
175.1117 C12H15O+ 1 175.1117 -0.29
177.1271 C12H17O+ 1 177.1274 -1.53
185.0959 C13H13O+ 1 185.0961 -0.87
187.1117 C13H15O+ 1 187.1117 -0.01
189.1273 C13H17O+ 1 189.1274 -0.43
197.0964 C14H13O+ 1 197.0961 1.57
199.1115 C14H15O+ 1 199.1117 -1.11
201.1273 C14H17O+ 1 201.1274 -0.46
209.0959 C15H13O+ 1 209.0961 -1.01
211.1112 C15H15O+ 1 211.1117 -2.66
215.1066 C14H15O2+ 1 215.1067 -0.31
223.1117 C16H15O+ 1 223.1117 -0.37
225.1273 C16H17O+ 1 225.1274 -0.54
227.1429 C16H19O+ 1 227.143 -0.58
237.1272 C17H17O+ 1 237.1274 -0.64
239.1429 C17H19O+ 1 239.143 -0.8
251.1431 C18H19O+ 1 251.143 0.31
253.1584 C18H21O+ 1 253.1587 -0.99
255.1377 C17H19O2+ 1 255.138 -1
255.1741 C18H23O+ 1 255.1743 -1.03
261.1631 C20H21+ 1 261.1638 -2.67
279.1743 C20H23O+ 1 279.1743 -0.19
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
91.0543 2638.6 9
93.0699 5672.7 19
97.0648 3726.8 13
105.0699 7451.9 26
107.0854 6148.9 21
121.0648 12320.8 43
121.1012 23048.7 80
123.1167 1488 5
131.0854 9709.3 33
133.0651 1302.8 4
133.1011 7233.2 25
135.0804 17223.2 60
137.096 2391.8 8
145.0651 1766.4 6
145.1011 33987.9 118
147.0804 7075.2 24
147.1166 6172.6 21
149.096 99005.6 345
159.0804 7026.1 24
161.096 9827.5 34
161.1324 2054.6 7
163.1117 18273.1 63
171.0801 2957.2 10
171.1167 15610 54
173.0961 7916.5 27
175.1117 3672.8 12
177.1271 2208.2 7
185.0959 34471.2 120
187.1117 7625.2 26
189.1273 17309.6 60
197.0964 2008 7
199.1115 3691.5 12
201.1273 30572.3 106
209.0959 2058.4 7
211.1112 2747.1 9
215.1066 2324.4 8
223.1117 8160.6 28
225.1273 2493.8 8
227.1429 3645.6 12
237.1272 10069.5 35
239.1429 16242.8 56
251.1431 7053 24
253.1584 7481.5 26
255.1377 5844.2 20
255.1741 4170.2 14
261.1631 2682.4 9
279.1743 285987.8 999
//
