ACCESSION: MSBNK-Eawag-EA066108
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0002-0090000000-d372ca664e7a339d245e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0698 C7H9+ 1 93.0699 -0.39
105.0699 C8H9+ 1 105.0699 0.41
121.0646 C8H9O+ 1 121.0648 -1.58
121.101 C9H13+ 1 121.1012 -1.54
131.0855 C10H11+ 1 131.0855 -0.2
135.0802 C9H11O+ 1 135.0804 -2.08
145.1009 C11H13+ 1 145.1012 -1.84
149.0959 C10H13O+ 1 149.0961 -0.95
163.1116 C11H15O+ 1 163.1117 -0.75
185.0955 C13H13O+ 1 185.0961 -2.98
189.1272 C13H17O+ 1 189.1274 -0.96
239.1422 C17H19O+ 1 239.143 -3.44
279.174 C20H23O+ 1 279.1743 -1.15
297.185 C20H25O2+ 1 297.1849 0.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
93.0698 3270.1 3
105.0699 2080.3 2
121.0646 4785.5 5
121.101 10159.4 11
131.0855 4223.2 4
135.0802 4910.7 5
145.1009 4581.5 5
149.0959 27257.9 30
163.1116 5100.4 5
185.0955 2177 2
189.1272 2695.4 3
239.1422 2156.7 2
279.174 63633.3 71
297.185 883002.6 999
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