ACCESSION: MSBNK-Eawag-EA066102
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [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 7500
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$SPLASH: splash10-0002-0090000000-cc584f39a06f24401467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0545 C7H7+ 1 91.0542 2.56
  93.0697 C7H9+ 1 93.0699 -2.11
  107.0853 C8H11+ 1 107.0855 -2.12
  121.0649 C8H9O+ 1 121.0648 0.57
  121.1012 C9H13+ 1 121.1012 0.52
  131.0857 C10H11+ 1 131.0855 1.09
  133.1013 C10H13+ 1 133.1012 1.08
  135.0811 C9H11O+ 1 135.0804 4.51
  145.1011 C11H13+ 1 145.1012 -0.6
  149.0963 C10H13O+ 1 149.0961 1.13
  171.1165 C13H15+ 1 171.1168 -2.09
  185.0959 C13H13O+ 1 185.0961 -1.3
  189.1273 C13H17O+ 1 189.1274 -0.7
  201.1274 C14H17O+ 1 201.1274 0.09
  279.1746 C20H23O+ 1 279.1743 0.82
  297.1854 C20H25O2+ 1 297.1849 1.73
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0545 2913 2
  93.0697 4758.2 3
  107.0853 3992.7 2
  121.0649 5471.7 3
  121.1012 15011.3 10
  131.0857 3438.6 2
  133.1013 3358.9 2
  135.0811 5283.2 3
  145.1011 10492.2 7
  149.0963 44539.9 31
  171.1165 4710.1 3
  185.0959 5205.2 3
  189.1273 5725.5 4
  201.1274 3763.8 2
  279.1746 117993.4 82
  297.1854 1428530.6 999
//