ACCESSION: MSBNK-Eawag-EA066109
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-1970000000-6aca0caa93beac3bf271
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.55
  81.07 C6H9+ 1 81.0699 1.52
  91.0544 C7H7+ 1 91.0542 2.01
  93.0699 C7H9+ 1 93.0699 0.04
  97.0649 C6H9O+ 1 97.0648 0.6
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0854 C8H11+ 1 107.0855 -0.81
  119.0855 C9H11+ 1 119.0855 -0.48
  121.0648 C8H9O+ 1 121.0648 -0.09
  121.1011 C9H13+ 1 121.1012 -0.39
  123.0804 C8H11O+ 1 123.0804 -0.09
  131.0856 C10H11+ 1 131.0855 0.18
  133.0649 C9H9O+ 1 133.0648 0.67
  133.1011 C10H13+ 1 133.1012 -0.43
  135.0804 C9H11O+ 1 135.0804 -0.45
  135.1168 C10H15+ 1 135.1168 -0.5
  137.0964 C9H13O+ 1 137.0961 2.32
  145.0644 C10H9O+ 1 145.0648 -2.42
  145.1011 C11H13+ 1 145.1012 -0.46
  147.0803 C10H11O+ 1 147.0804 -0.83
  147.1167 C11H15+ 1 147.1168 -0.93
  149.0961 C10H13O+ 1 149.0961 -0.14
  159.0806 C11H11O+ 1 159.0804 0.75
  161.0961 C11H13O+ 1 161.0961 0.18
  161.1324 C12H17+ 1 161.1325 -0.6
  163.1116 C11H15O+ 1 163.1117 -0.68
  171.1168 C13H15+ 1 171.1168 -0.39
  173.0962 C12H13O+ 1 173.0961 0.63
  175.1116 C12H15O+ 1 175.1117 -0.58
  177.1275 C12H17O+ 1 177.1274 0.5
  185.0959 C13H13O+ 1 185.0961 -0.82
  187.1118 C13H15O+ 1 187.1117 0.15
  189.1274 C13H17O+ 1 189.1274 0.26
  197.0956 C14H13O+ 1 197.0961 -2.39
  199.1109 C14H15O+ 1 199.1117 -4.13
  201.127 C14H17O+ 1 201.1274 -1.8
  209.0961 C15H13O+ 1 209.0961 -0.15
  211.112 C15H15O+ 1 211.1117 1.08
  223.112 C16H15O+ 1 223.1117 0.98
  225.1277 C16H17O+ 1 225.1274 1.41
  227.1432 C16H19O+ 1 227.143 0.74
  237.1267 C17H17O+ 1 237.1274 -2.83
  239.143 C17H19O+ 1 239.143 -0.34
  251.1429 C18H19O+ 1 251.143 -0.44
  253.1586 C18H21O+ 1 253.1587 -0.2
  255.1741 C18H23O+ 1 255.1743 -1.03
  279.1743 C20H23O+ 1 279.1743 -0.26
  297.1848 C20H25O2+ 1 297.1849 -0.49
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  79.0543 13100.8 58
  81.07 3934.6 17
  91.0544 4509.1 20
  93.0699 40851 181
  97.0649 8721.7 38
  105.0699 14117.7 62
  107.0854 12282.7 54
  119.0855 4904.7 21
  121.0648 35169.4 156
  121.1011 70214.3 311
  123.0804 3230.1 14
  131.0856 12800.8 56
  133.0649 1975.8 8
  133.1011 8902 39
  135.0804 25570.2 113
  135.1168 2620.3 11
  137.0964 2452.3 10
  145.0644 4430.3 19
  145.1011 27103.3 120
  147.0803 21040.4 93
  147.1167 7159.5 31
  149.0961 127975.5 568
  159.0806 3581.6 15
  161.0961 10081.7 44
  161.1324 2650 11
  163.1116 12983.2 57
  171.1168 14972.3 66
  173.0962 7271.3 32
  175.1116 2021.5 8
  177.1275 3858.9 17
  185.0959 18770.1 83
  187.1118 6357.2 28
  189.1274 12011 53
  197.0956 2404.2 10
  199.1109 3295.4 14
  201.127 5966.6 26
  209.0961 2140.7 9
  211.112 2993.7 13
  223.112 5032.9 22
  225.1277 2670 11
  227.1432 2244.7 9
  237.1267 5844.2 25
  239.143 11697.3 51
  251.1429 2842.8 12
  253.1586 8737.9 38
  255.1741 6308.2 28
  279.1743 103262.2 458
  297.1848 224944.6 999
//