ACCESSION: EA066111
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; 60%; R=15000; [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 15000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0542 1 C5H7+ 67.0542 0.35
  77.0386 1 C6H5+ 77.0386 -0.22
  79.0542 1 C6H7+ 79.0542 -0.34
  81.0699 1 C6H9+ 81.0699 0.16
  91.0542 1 C7H7+ 91.0542 -0.51
  93.0699 1 C7H9+ 93.0699 0.14
  95.0855 1 C7H11+ 95.0855 -0.28
  97.0649 1 C6H9O+ 97.0648 0.71
  105.0699 1 C8H9+ 105.0699 0.03
  107.0855 1 C8H11+ 107.0855 -0.06
  109.0648 1 C7H9O+ 109.0648 -0.2
  117.0701 1 C9H9+ 117.0699 1.74
  119.0854 1 C9H11+ 119.0855 -0.64
  121.0648 1 C8H9O+ 121.0648 -0.09
  121.1011 1 C9H13+ 121.1012 -0.55
  129.0699 1 C10H9+ 129.0699 -0.05
  130.0775 1 C10H10+ 130.0777 -1.7
  131.0856 1 C10H11+ 131.0855 0.18
  132.0567 1 C9H8O+ 132.057 -2.32
  133.0648 1 C9H9O+ 133.0648 0.14
  133.1013 1 C10H13+ 133.1012 1.15
  135.0804 1 C9H11O+ 135.0804 -0.23
  135.1167 1 C10H15+ 135.1168 -0.94
  143.0855 1 C11H11+ 143.0855 0.02
  145.0645 1 C10H9O+ 145.0648 -2.08
  145.1012 1 C11H13+ 145.1012 0.3
  147.0804 1 C10H11O+ 147.0804 -0.42
  147.1168 1 C11H15+ 147.1168 0.02
  149.0961 1 C10H13O+ 149.0961 0.12
  157.1017 1 C12H13+ 157.1012 3.46
  159.0804 1 C11H11O+ 159.0804 -0.01
  161.096 1 C11H13O+ 161.0961 -0.57
  171.0805 1 C12H11O+ 171.0804 0.34
  171.1173 1 C13H15+ 171.1168 2.88
  173.0959 1 C12H13O+ 173.0961 -1.05
  175.0752 1 C11H11O2+ 175.0754 -0.89
  175.1118 1 C12H15O+ 175.1117 0.45
  185.0961 1 C13H13O+ 185.0961 -0.06
  197.096 1 C14H13O+ 197.0961 -0.31
  199.1118 1 C14H15O+ 199.1117 0.09
  209.0966 1 C15H13O+ 209.0961 2.38
  211.1115 1 C15H15O+ 211.1117 -1.24
  223.1126 1 C16H15O+ 223.1117 3.8
  237.1272 1 C17H17O+ 237.1274 -0.85
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.0542 3765.7 49
  77.0386 2729.4 35
  79.0542 35052.6 456
  81.0699 6437.9 83
  91.0542 21900.4 285
  93.0699 76682.2 999
  95.0855 4445.9 57
  97.0649 11275.3 146
  105.0699 41164.9 536
  107.0855 38021.6 495
  109.0648 4505.8 58
  117.0701 6051.4 78
  119.0854 14221.6 185
  121.0648 66579.7 867
  121.1011 49509.6 645
  129.0699 6395.6 83
  130.0775 2769.8 36
  131.0856 20952.7 272
  132.0567 4158.6 54
  133.0648 4715.8 61
  133.1013 6169.4 80
  135.0804 25442.4 331
  135.1167 3414.4 44
  143.0855 5953.3 77
  145.0645 8174.6 106
  145.1012 20118.5 262
  147.0804 23194.6 302
  147.1168 3518.4 45
  149.0961 28859.4 375
  157.1017 3473.5 45
  159.0804 11548.3 150
  161.096 9083.5 118
  171.0805 3829.5 49
  171.1173 3949.3 51
  173.0959 8550.5 111
  175.0752 3229 42
  175.1118 1792.8 23
  185.0961 9811.3 127
  197.096 4902.2 63
  199.1118 3214.8 41
  209.0966 5668.4 73
  211.1115 4169.1 54
  223.1126 3373.4 43
  237.1272 4150.2 54
