ACCESSION: MSBNK-Athens_Univ-AU224201
RECORD_TITLE: Exemestane; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2242

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$EXACT_MASS: 296.1776300
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.244 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 297.1867
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0002-0190000000-5e04b3359ea2370bbde1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.065 C8H9O+ 1 121.0648 1.83
  121.1012 C9H13+ 1 121.1012 0.34
  135.0804 C9H11O+ 1 135.0804 0.03
  145.1015 C11H13+ 1 145.1012 1.92
  149.0963 C10H13O+ 1 149.0961 1.19
  150.1 C9[13]CH13O+ 1 150.1 -0.28
  163.1125 C11H15O+ 1 163.1117 4.56
  171.117 C13H15+ 1 171.1168 1.3
  185.0962 C13H13O+ 1 185.0961 0.72
  189.1281 C13H17O+ 1 189.1274 3.52
  239.1445 C17H19O+ 1 239.143 6.05
  253.1603 C18H21O+ 1 253.1587 6.33
  279.1757 C20H23O+ 1 279.1743 4.97
  280.1784 C19[13]CH23O+ 1 280.1782 0.48
  297.1869 C20H25O2+ 1 297.1849 6.76
  298.1901 C19[13]CH25O2+ 1 298.1888 4.45
  299.1932 C18[13]C2H25O2+ 1 299.1922 3.35
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  121.065 3084 7
  121.1012 5932 14
  135.0804 5896 14
  145.1015 5640 13
  149.0963 31956 76
  150.1 3184 7
  163.1125 4060 9
  171.117 3084 7
  185.0962 3504 8
  189.1281 4180 10
  239.1445 2944 7
  253.1603 2484 5
  279.1757 48064 115
  280.1784 9940 23
  297.1869 415124 999
  298.1901 72424 174
  299.1932 6952 16
//