ACCESSION: MSBNK-Eawag-EA066101
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-004i-0980000000-457e7fb9bd5073d9521a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0539 C7H7+ 1 91.0542 -3.15
  93.0698 C7H9+ 1 93.0699 -1.25
  97.0646 C6H9O+ 1 97.0648 -1.97
  105.0698 C8H9+ 1 105.0699 -0.44
  107.0856 C8H11+ 1 107.0855 0.59
  117.0695 C9H9+ 1 117.0699 -3.3
  119.0854 C9H11+ 1 119.0855 -1.48
  121.0648 C8H9O+ 1 121.0648 -0.01
  121.1011 C9H13+ 1 121.1012 -0.55
  123.0807 C8H11O+ 1 123.0804 2.02
  123.117 C9H15+ 1 123.1168 1
  129.07 C10H9+ 1 129.0699 1.03
  131.0854 C10H11+ 1 131.0855 -0.66
  133.0651 C9H9O+ 1 133.0648 2.7
  133.1013 C10H13+ 1 133.1012 1.15
  135.0804 C9H11O+ 1 135.0804 -0.23
  135.1167 C10H15+ 1 135.1168 -0.87
  137.0966 C9H13O+ 1 137.0961 3.86
  145.1012 C11H13+ 1 145.1012 0.09
  147.0804 C10H11O+ 1 147.0804 -0.28
  147.1169 C11H15+ 1 147.1168 0.77
  149.0961 C10H13O+ 1 149.0961 -0.21
  159.0804 C11H11O+ 1 159.0804 -0.13
  161.0961 C11H13O+ 1 161.0961 0.05
  161.1327 C12H17+ 1 161.1325 1.32
  163.1116 C11H15O+ 1 163.1117 -0.81
  171.0796 C12H11O+ 1 171.0804 -4.86
  171.1168 C13H15+ 1 171.1168 0.02
  173.096 C12H13O+ 1 173.0961 -0.36
  175.0749 C11H11O2+ 1 175.0754 -2.66
  175.1122 C12H15O+ 1 175.1117 2.56
  177.1269 C12H17O+ 1 177.1274 -2.83
  185.096 C13H13O+ 1 185.0961 -0.55
  187.1116 C13H15O+ 1 187.1117 -0.65
  189.1273 C13H17O+ 1 189.1274 -0.43
  197.0958 C14H13O+ 1 197.0961 -1.38
  199.1111 C14H15O+ 1 199.1117 -3.37
  201.1273 C14H17O+ 1 201.1274 -0.51
  209.0967 C15H13O+ 1 209.0961 2.67
  211.1121 C15H15O+ 1 211.1117 1.46
  215.1073 C14H15O2+ 1 215.1067 3.23
  223.1118 C16H15O+ 1 223.1117 0.22
  227.1429 C16H19O+ 1 227.143 -0.45
  237.1273 C17H17O+ 1 237.1274 -0.22
  239.1427 C17H19O+ 1 239.143 -1.26
  251.143 C18H19O+ 1 251.143 -0.17
  253.1584 C18H21O+ 1 253.1587 -1.03
  255.1379 C17H19O2+ 1 255.138 -0.34
  255.1739 C18H23O+ 1 255.1743 -1.54
  261.1641 C20H21+ 1 261.1638 1.35
  264.1499 C19H20O+ 1 264.1509 -3.58
  279.1744 C20H23O+ 1 279.1743 0.1
  297.185 C20H25O2+ 1 297.1849 0.48
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  91.0539 11591.8 13
  93.0698 17762.7 20
  97.0646 11283.7 12
  105.0698 25988.5 29
  107.0856 16986 19
  117.0695 2612.6 2
  119.0854 9784.4 11
  121.0648 44687.2 50
  121.1011 70345 80
  123.0807 6426.2 7
  123.117 4108 4
  129.07 5126.1 5
  131.0854 34474.6 39
  133.0651 4217.6 4
  133.1013 24291.4 27
  135.0804 65147.4 74
  135.1167 7611 8
  137.0966 5680.6 6
  145.1012 110021.2 125
  147.0804 24844.8 28
  147.1169 21426.8 24
  149.0961 314316.1 357
  159.0804 23761.2 27
  161.0961 35106.9 39
  161.1327 6830.7 7
  163.1116 46256.1 52
  171.0796 7716.9 8
  171.1168 55581.6 63
  173.096 27462.9 31
  175.0749 4874.9 5
  175.1122 9097.7 10
  177.1269 9477 10
  185.096 118326.5 134
  187.1116 37693.8 42
  189.1273 47808.5 54
  197.0958 13132.6 14
  199.1111 13816.5 15
  201.1273 101118.5 115
  209.0967 7838.4 8
  211.1121 10411.6 11
  215.1073 11859.6 13
  223.1118 31281.1 35
  227.1429 10717.2 12
  237.1273 38783 44
  239.1427 47335.9 53
  251.143 21826 24
  253.1584 34602.9 39
  255.1379 19673 22
  255.1739 13167.8 14
  261.1641 15662.6 17
  264.1499 3344.1 3
  279.1744 877416.7 999
  297.185 3855.3 4
//