ACCESSION: EA066105
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0543 1 C5H7+ 67.0542 1.54
  77.0389 1 C6H5+ 77.0386 3.68
  79.0543 1 C6H7+ 79.0542 1.05
  81.07 1 C6H9+ 81.0699 1.03
  91.0543 1 C7H7+ 91.0542 0.59
  93.0699 1 C7H9+ 93.0699 0.68
  95.0487 1 C6H7O+ 95.0491 -4.96
  95.0854 1 C7H11+ 95.0855 -0.91
  97.0648 1 C6H9O+ 97.0648 0.5
  105.07 1 C8H9+ 105.0699 1.17
  107.0495 1 C7H7O+ 107.0491 3.35
  107.0856 1 C8H11+ 107.0855 0.59
  109.0651 1 C7H9O+ 109.0648 3.2
  117.0699 1 C9H9+ 117.0699 0.11
  119.0855 1 C9H11+ 119.0855 -0.31
  121.0649 1 C8H9O+ 121.0648 1.23
  121.1012 1 C9H13+ 121.1012 0.19
  123.0807 1 C8H11O+ 123.0804 1.94
  129.0701 1 C10H9+ 129.0699 1.88
  130.0783 1 C10H10+ 130.0777 4.91
  131.0856 1 C10H11+ 131.0855 0.18
  132.0565 1 C9H8O+ 132.057 -3.76
  133.0651 1 C9H9O+ 133.0648 2.02
  133.1013 1 C10H13+ 133.1012 1.23
  135.0805 1 C9H11O+ 135.0804 0.66
  135.1173 1 C10H15+ 135.1168 3.65
  143.0858 1 C11H11+ 143.0855 1.91
  145.0648 1 C10H9O+ 145.0648 -0.01
  145.1013 1 C11H13+ 145.1012 1.06
  147.0805 1 C10H11O+ 147.0804 0.33
  147.1174 1 C11H15+ 147.1168 3.9
  149.0962 1 C10H13O+ 149.0961 0.86
  157.1014 1 C12H13+ 157.1012 1.17
  159.0803 1 C11H11O+ 159.0804 -0.64
  161.096 1 C11H13O+ 161.0961 -0.69
  163.1125 1 C11H15O+ 163.1117 4.83
  171.0809 1 C12H11O+ 171.0804 2.8
  171.1177 1 C13H15+ 171.1168 4.99
  173.0963 1 C12H13O+ 173.0961 0.97
  185.0964 1 C13H13O+ 185.0961 1.67
  187.1116 1 C13H15O+ 187.1117 -0.81
  199.1116 1 C14H15O+ 199.1117 -0.51
  211.1108 1 C15H15O+ 211.1117 -4.65
  223.1122 1 C16H15O+ 223.1117 1.83
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.0543 5876.5 44
  77.0389 5255.7 40
  79.0543 59972.1 458
  81.07 8927.4 68
  91.0543 38552.3 294
  93.0699 130738 999
  95.0487 2693.2 20
  95.0854 14093.8 107
  97.0648 17453.4 133
  105.07 73106.6 558
  107.0495 4499.1 34
  107.0856 63716.5 486
  109.0651 5594 42
  117.0699 12619.5 96
  119.0855 30339.3 231
  121.0649 120880.2 923
  121.1012 95346.1 728
  123.0807 3828.8 29
  129.0701 11042.3 84
  130.0783 4503 34
  131.0856 29454.1 225
  132.0565 4059.5 31
  133.0651 6626.1 50
  133.1013 10489.3 80
  135.0805 46096.1 352
  135.1173 4371.6 33
  143.0858 8823 67
  145.0648 11445.8 87
  145.1013 31202.6 238
  147.0805 52461.9 400
  147.1174 7497.6 57
  149.0962 54788.2 418
  157.1014 4413.7 33
  159.0803 17386 132
  161.096 17110.8 130
  163.1125 4038.9 30
  171.0809 8923.1 68
  171.1177 5134 39
  173.0963 13455.2 102
  185.0964 23309 178
  187.1116 5609.3 42
  199.1116 6300.6 48
  211.1108 4737.7 36
  223.1122 6869.3 52
