ACCESSION: MSBNK-Eawag-EA066111
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-05fu-3900000000-93e6d94ff92391e3ae17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.35
  77.0386 C6H5+ 1 77.0386 -0.22
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0699 C6H9+ 1 81.0699 0.16
  91.0542 C7H7+ 1 91.0542 -0.51
  93.0699 C7H9+ 1 93.0699 0.14
  95.0855 C7H11+ 1 95.0855 -0.28
  97.0649 C6H9O+ 1 97.0648 0.71
  105.0699 C8H9+ 1 105.0699 0.03
  107.0855 C8H11+ 1 107.0855 -0.06
  109.0648 C7H9O+ 1 109.0648 -0.2
  117.0701 C9H9+ 1 117.0699 1.74
  119.0854 C9H11+ 1 119.0855 -0.64
  121.0648 C8H9O+ 1 121.0648 -0.09
  121.1011 C9H13+ 1 121.1012 -0.55
  129.0699 C10H9+ 1 129.0699 -0.05
  130.0775 C10H10+ 1 130.0777 -1.7
  131.0856 C10H11+ 1 131.0855 0.18
  132.0567 C9H8O+ 1 132.057 -2.32
  133.0648 C9H9O+ 1 133.0648 0.14
  133.1013 C10H13+ 1 133.1012 1.15
  135.0804 C9H11O+ 1 135.0804 -0.23
  135.1167 C10H15+ 1 135.1168 -0.94
  143.0855 C11H11+ 1 143.0855 0.02
  145.0645 C10H9O+ 1 145.0648 -2.08
  145.1012 C11H13+ 1 145.1012 0.3
  147.0804 C10H11O+ 1 147.0804 -0.42
  147.1168 C11H15+ 1 147.1168 0.02
  149.0961 C10H13O+ 1 149.0961 0.12
  157.1017 C12H13+ 1 157.1012 3.46
  159.0804 C11H11O+ 1 159.0804 -0.01
  161.096 C11H13O+ 1 161.0961 -0.57
  171.0805 C12H11O+ 1 171.0804 0.34
  171.1173 C13H15+ 1 171.1168 2.88
  173.0959 C12H13O+ 1 173.0961 -1.05
  175.0752 C11H11O2+ 1 175.0754 -0.89
  175.1118 C12H15O+ 1 175.1117 0.45
  185.0961 C13H13O+ 1 185.0961 -0.06
  197.096 C14H13O+ 1 197.0961 -0.31
  199.1118 C14H15O+ 1 199.1117 0.09
  209.0966 C15H13O+ 1 209.0961 2.38
  211.1115 C15H15O+ 1 211.1117 -1.24
  223.1126 C16H15O+ 1 223.1117 3.8
  237.1272 C17H17O+ 1 237.1274 -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
//