ACCESSION: MSBNK-Eawag-EA066105
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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
CH$LINK: COMPTOX DTXSID5023037

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-05fu-3900000000-84dacb108ccc2572ab41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 1.54
  77.0389 C6H5+ 1 77.0386 3.68
  79.0543 C6H7+ 1 79.0542 1.05
  81.07 C6H9+ 1 81.0699 1.03
  91.0543 C7H7+ 1 91.0542 0.59
  93.0699 C7H9+ 1 93.0699 0.68
  95.0487 C6H7O+ 1 95.0491 -4.96
  95.0854 C7H11+ 1 95.0855 -0.91
  97.0648 C6H9O+ 1 97.0648 0.5
  105.07 C8H9+ 1 105.0699 1.17
  107.0495 C7H7O+ 1 107.0491 3.35
  107.0856 C8H11+ 1 107.0855 0.59
  109.0651 C7H9O+ 1 109.0648 3.2
  117.0699 C9H9+ 1 117.0699 0.11
  119.0855 C9H11+ 1 119.0855 -0.31
  121.0649 C8H9O+ 1 121.0648 1.23
  121.1012 C9H13+ 1 121.1012 0.19
  123.0807 C8H11O+ 1 123.0804 1.94
  129.0701 C10H9+ 1 129.0699 1.88
  130.0783 C10H10+ 1 130.0777 4.91
  131.0856 C10H11+ 1 131.0855 0.18
  132.0565 C9H8O+ 1 132.057 -3.76
  133.0651 C9H9O+ 1 133.0648 2.02
  133.1013 C10H13+ 1 133.1012 1.23
  135.0805 C9H11O+ 1 135.0804 0.66
  135.1173 C10H15+ 1 135.1168 3.65
  143.0858 C11H11+ 1 143.0855 1.91
  145.0648 C10H9O+ 1 145.0648 -0.01
  145.1013 C11H13+ 1 145.1012 1.06
  147.0805 C10H11O+ 1 147.0804 0.33
  147.1174 C11H15+ 1 147.1168 3.9
  149.0962 C10H13O+ 1 149.0961 0.86
  157.1014 C12H13+ 1 157.1012 1.17
  159.0803 C11H11O+ 1 159.0804 -0.64
  161.096 C11H13O+ 1 161.0961 -0.69
  163.1125 C11H15O+ 1 163.1117 4.83
  171.0809 C12H11O+ 1 171.0804 2.8
  171.1177 C13H15+ 1 171.1168 4.99
  173.0963 C12H13O+ 1 173.0961 0.97
  185.0964 C13H13O+ 1 185.0961 1.67
  187.1116 C13H15O+ 1 187.1117 -0.81
  199.1116 C14H15O+ 1 199.1117 -0.51
  211.1108 C15H15O+ 1 211.1117 -4.65
  223.1122 C16H15O+ 1 223.1117 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
//