ACCESSION: EA066107
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0386 1 C4H5+ 53.0386 0.44
  67.0542 1 C5H7+ 67.0542 -0.55
  77.0385 1 C6H5+ 77.0386 -0.47
  79.0542 1 C6H7+ 79.0542 0.17
  81.0699 1 C6H9+ 81.0699 0.29
  91.0542 1 C7H7+ 91.0542 -0.4
  93.0699 1 C7H9+ 93.0699 -0.18
  95.0855 1 C7H11+ 95.0855 -0.7
  97.0647 1 C6H9O+ 97.0648 -1.15
  103.0541 1 C8H7+ 103.0542 -1.23
  105.0699 1 C8H9+ 105.0699 -0.25
  107.0855 1 C8H11+ 107.0855 -0.34
  115.0542 1 C9H7+ 115.0542 -0.06
  116.0621 1 C9H8+ 116.0621 0.16
  117.0701 1 C9H9+ 117.0699 1.91
  119.06 1 C7H7N2+ 119.0604 -3.31
  119.0855 1 C9H11+ 119.0855 0.11
  121.0647 1 C8H9O+ 121.0648 -0.75
  121.1016 1 C9H13+ 121.1012 3.41
  128.0619 1 C10H8+ 128.0621 -1.34
  129.0699 1 C10H9+ 129.0699 -0.21
  130.0777 1 C10H10+ 130.0777 -0.24
  131.0857 1 C10H11+ 131.0855 1.17
  132.0571 1 C9H8O+ 132.057 0.63
  135.0805 1 C9H11O+ 135.0804 0.36
  141.0695 1 C11H9+ 141.0699 -2.6
  142.0774 1 C11H10+ 142.0777 -1.77
  143.0856 1 C11H11+ 143.0855 0.51
  145.0645 1 C10H9O+ 145.0648 -1.73
  145.101 1 C11H13+ 145.1012 -1.49
  146.0727 1 C10H10O+ 146.0726 0.5
  147.0802 1 C10H11O+ 147.0804 -1.51
  158.0727 1 C11H10O+ 158.0726 0.66
  159.0806 1 C11H11O+ 159.0804 1
  165.0703 1 C13H9+ 165.0699 2.38
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0386 3749.8 38
  67.0542 11196.9 113
  77.0385 23190.2 235
  79.0542 76218.1 774
  81.0699 8194.4 83
  91.0542 98251.3 999
  93.0699 73640.3 748
  95.0855 5184 52
  97.0647 4728.1 48
  103.0541 11530.5 117
  105.0699 79118.1 804
  107.0855 24609 250
  115.0542 15735.4 159
  116.0621 4561.9 46
  117.0701 13328 135
  119.06 3563.5 36
  119.0855 18496.1 188
  121.0647 64902.5 659
  121.1016 7493.8 76
  128.0619 10164.9 103
  129.0699 13275.6 134
  130.0777 6257.9 63
  131.0857 10436.9 106
  132.0571 12605 128
  135.0805 10405.5 105
  141.0695 6164.1 62
  142.0774 6731 68
  143.0856 5354.3 54
  145.0645 8641.2 87
  145.101 4883.9 49
  146.0727 5429.7 55
  147.0802 7218.6 73
  158.0727 8430.5 85
  159.0806 4658.4 47
  165.0703 4403.5 44
