ACCESSION: MSBNK-Eawag-EA066110
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-006w-2910000000-2f4bac4fb8744faeb793
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.55
  77.0384 C6H5+ 1 77.0386 -2.68
  79.0542 C6H7+ 1 79.0542 -0.08
  81.07 C6H9+ 1 81.0699 1.4
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0699 C7H9+ 1 93.0699 -0.07
  95.0855 C7H11+ 1 95.0855 0.14
  97.0648 C6H9O+ 1 97.0648 0.19
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0854 C8H11+ 1 107.0855 -0.72
  109.0649 C7H9O+ 1 109.0648 1.09
  119.0856 C9H11+ 1 119.0855 0.36
  121.0648 C8H9O+ 1 121.0648 -0.01
  121.1011 C9H13+ 1 121.1012 -0.55
  123.0807 C8H11O+ 1 123.0804 1.86
  129.0696 C10H9+ 1 129.0699 -2.14
  131.0855 C10H11+ 1 131.0855 -0.59
  133.0648 C9H9O+ 1 133.0648 -0.01
  133.1012 C10H13+ 1 133.1012 0.47
  135.0803 C9H11O+ 1 135.0804 -0.75
  135.1166 C10H15+ 1 135.1168 -1.46
  143.0856 C11H11+ 1 143.0855 0.23
  145.0647 C10H9O+ 1 145.0648 -0.7
  145.1012 C11H13+ 1 145.1012 0.02
  147.0804 C10H11O+ 1 147.0804 -0.55
  147.1168 C11H15+ 1 147.1168 -0.11
  149.096 C10H13O+ 1 149.0961 -0.28
  157.1015 C12H13+ 1 157.1012 1.99
  159.0803 C11H11O+ 1 159.0804 -0.76
  161.096 C11H13O+ 1 161.0961 -0.63
  163.1116 C11H15O+ 1 163.1117 -0.62
  171.0802 C12H11O+ 1 171.0804 -1.29
  171.1169 C13H15+ 1 171.1168 0.19
  173.0961 C12H13O+ 1 173.0961 0.05
  175.0749 C11H11O2+ 1 175.0754 -2.78
  185.0959 C13H13O+ 1 185.0961 -1.14
  187.1114 C13H15O+ 1 187.1117 -1.72
  189.1275 C13H17O+ 1 189.1274 0.73
  197.0959 C14H13O+ 1 197.0961 -0.77
  199.1118 C14H15O+ 1 199.1117 0.14
  201.1277 C14H17O+ 1 201.1274 1.73
  209.0951 C15H13O+ 1 209.0961 -4.79
  211.1114 C15H15O+ 1 211.1117 -1.48
  223.1117 C16H15O+ 1 223.1117 -0.23
  225.1272 C16H17O+ 1 225.1274 -1.07
  237.1275 C17H17O+ 1 237.1274 0.37
  239.1427 C17H19O+ 1 239.143 -1.26
  251.1427 C18H19O+ 1 251.143 -1.52
  253.1587 C18H21O+ 1 253.1587 0.03
  264.1514 C19H20O+ 1 264.1509 2.13
  279.1742 C20H23O+ 1 279.1743 -0.36
  297.1845 C20H25O2+ 1 297.1849 -1.47
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  67.0542 2937.1 36
  77.0384 2341.4 29
  79.0542 25239.7 314
  81.07 4966.6 61
  91.0542 9100.1 113
  93.0699 70498 879
  95.0855 4743.8 59
  97.0648 14253.5 177
  105.0699 34742.6 433
  107.0854 29012.4 361
  109.0649 3887.1 48
  119.0856 9895.7 123
  121.0648 59102.1 736
  121.1011 75060.2 935
  123.0807 2457.2 30
  129.0696 3727.5 46
  131.0855 19823.8 247
  133.0648 3558.8 44
  133.1012 6918.9 86
  135.0803 35296.8 440
  135.1166 5933.1 73
  143.0856 5380.1 67
  145.0647 5979.4 74
  145.1012 27228.3 339
  147.0804 32583.7 406
  147.1168 9934 123
  149.096 80115.9 999
  157.1015 2885.8 35
  159.0803 13548.7 168
  161.096 14987.5 186
  163.1116 10613.8 132
  171.0802 5122.5 63
  171.1169 12033.2 150
  173.0961 11920.5 148
  175.0749 3529.4 44
  185.0959 19993.2 249
  187.1114 10557.2 131
  189.1275 4482.7 55
  197.0959 3716.2 46
  199.1118 6334.3 78
  201.1277 2121.7 26
  209.0951 2880.2 35
  211.1114 4730.9 58
  223.1117 7166.9 89
  225.1272 2409 30
  237.1275 4110.7 51
  239.1427 6985.3 87
  251.1427 3023.2 37
  253.1587 8681.1 108
  264.1514 3267.6 40
  279.1742 21380.4 266
  297.1845 8980.6 111
//