ACCESSION: EA066106
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0542 1 C5H7+ 67.0542 -0.7
  77.0386 1 C6H5+ 77.0386 0.69
  79.0542 1 C6H7+ 79.0542 -0.84
  81.0698 1 C6H9+ 81.0699 -0.82
  91.0542 1 C7H7+ 91.0542 -0.29
  93.0698 1 C7H9+ 93.0699 -0.72
  95.0855 1 C7H11+ 95.0855 -0.7
  97.0647 1 C6H9O+ 97.0648 -1.04
  105.0698 1 C8H9+ 105.0699 -0.83
  107.0495 1 C7H7O+ 107.0491 3.63
  107.0855 1 C8H11+ 107.0855 -0.62
  109.0645 1 C7H9O+ 109.0648 -2.76
  109.1015 1 C8H13+ 109.1012 2.96
  115.0542 1 C9H7+ 115.0542 -0.58
  117.0698 1 C9H9+ 117.0699 -0.74
  119.0855 1 C9H11+ 119.0855 -0.56
  121.0647 1 C8H9O+ 121.0648 -0.51
  121.1011 1 C9H13+ 121.1012 -0.55
  129.0696 1 C10H9+ 129.0699 -2.3
  130.0778 1 C10H10+ 130.0777 0.37
  131.0854 1 C10H11+ 131.0855 -0.66
  132.057 1 C9H8O+ 132.057 0.26
  133.0646 1 C9H9O+ 133.0648 -1.14
  133.1012 1 C10H13+ 133.1012 0.25
  135.0804 1 C9H11O+ 135.0804 -0.23
  143.0852 1 C11H11+ 143.0855 -2.28
  145.0645 1 C10H9O+ 145.0648 -2.22
  145.1011 1 C11H13+ 145.1012 -0.25
  147.0805 1 C10H11O+ 147.0804 0.26
  149.0961 1 C10H13O+ 149.0961 -0.08
  159.0803 1 C11H11O+ 159.0804 -1.2
  161.0955 1 C11H13O+ 161.0961 -3.42
  165.0699 1 C13H9+ 165.0699 -0.1
  171.08 1 C12H11O+ 171.0804 -2.29
  173.0958 1 C12H13O+ 173.0961 -1.57
  185.0963 1 C13H13O+ 185.0961 1.02
  209.0965 1 C15H13O+ 209.0961 1.81
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  67.0542 9201.6 73
  77.0386 12697.3 101
  79.0542 77482.6 620
  81.0698 12721.8 101
  91.0542 66715.1 534
  93.0698 124729.7 999
  95.0855 8105.2 64
  97.0647 11184.3 89
  105.0698 82945.1 664
  107.0495 4692 37
  107.0855 54696.7 438
  109.0645 3594.1 28
  109.1015 3233 25
  115.0542 6567.3 52
  117.0698 13250.2 106
  119.0855 26913.5 215
  121.0647 92827 743
  121.1011 35123.2 281
  129.0696 10859.7 86
  130.0778 5290.7 42
  131.0854 15193.3 121
  132.057 11518.7 92
  133.0646 3883.7 31
  133.1012 3761.3 30
  135.0804 24966 199
  143.0852 6804.7 54
  145.0645 9032.1 72
  145.1011 13565.5 108
  147.0805 21416.1 171
  149.0961 17576.4 140
  159.0803 11723.2 93
  161.0955 7886.4 63
  165.0699 3230 25
  171.08 7143.3 57
  173.0958 4460.4 35
  185.0963 13223.9 105
  209.0965 4002 32
