ACCESSION: MSBNK-Eawag-EA066103
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-1960000000-22b6bd7c2ccea9c0c648
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0544 C5H7+ 1 67.0542 2.14
  79.0543 C6H7+ 1 79.0542 0.42
  81.07 C6H9+ 1 81.0699 1.89
  91.0538 C7H7+ 1 91.0542 -4.69
  93.0699 C7H9+ 1 93.0699 0.25
  95.0851 C7H11+ 1 95.0855 -4.28
  97.0647 C6H9O+ 1 97.0648 -1.35
  105.0699 C8H9+ 1 105.0699 0.41
  107.0855 C8H11+ 1 107.0855 -0.44
  119.0852 C9H11+ 1 119.0855 -2.49
  121.0649 C8H9O+ 1 121.0648 0.48
  121.1012 C9H13+ 1 121.1012 0.19
  129.0705 C10H9+ 1 129.0699 4.6
  131.0855 C10H11+ 1 131.0855 -0.36
  133.0646 C9H9O+ 1 133.0648 -1.29
  133.1008 C10H13+ 1 133.1012 -2.98
  135.0805 C9H11O+ 1 135.0804 0.58
  135.1173 C10H15+ 1 135.1168 3.43
  137.0959 C9H13O+ 1 137.0961 -1.32
  145.1011 C11H13+ 1 145.1012 -0.46
  147.0804 C10H11O+ 1 147.0804 -0.15
  147.117 C11H15+ 1 147.1168 1.11
  149.0961 C10H13O+ 1 149.0961 0.19
  159.0805 C11H11O+ 1 159.0804 0.24
  161.0959 C11H13O+ 1 161.0961 -1.13
  163.1117 C11H15O+ 1 163.1117 -0.01
  171.0807 C12H11O+ 1 171.0804 1.39
  171.1166 C13H15+ 1 171.1168 -1.03
  173.0959 C12H13O+ 1 173.0961 -1.16
  175.0746 C11H11O2+ 1 175.0754 -4.49
  177.1269 C12H17O+ 1 177.1274 -2.66
  185.096 C13H13O+ 1 185.0961 -0.49
  187.1112 C13H15O+ 1 187.1117 -3.16
  189.1276 C13H17O+ 1 189.1274 1.15
  199.1116 C14H15O+ 1 199.1117 -0.86
  201.1279 C14H17O+ 1 201.1274 2.43
  209.0961 C15H13O+ 1 209.0961 0.14
  237.1269 C17H17O+ 1 237.1274 -2.12
  239.1431 C17H19O+ 1 239.143 0.45
  253.1583 C18H21O+ 1 253.1587 -1.43
  255.1743 C18H23O+ 1 255.1743 -0.05
  279.1743 C20H23O+ 1 279.1743 -0.26
  297.1848 C20H25O2+ 1 297.1849 -0.19
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  67.0544 2574.9 6
  79.0543 20541.5 55
  81.07 5287.8 14
  91.0538 7210.6 19
  93.0699 69657.6 188
  95.0851 3019.2 8
  97.0647 10973.3 29
  105.0699 29482.4 79
  107.0855 16950.2 45
  119.0852 5489.8 14
  121.0649 48402.5 131
  121.1012 119392 323
  129.0705 3183 8
  131.0855 28176.6 76
  133.0646 3894.5 10
  133.1008 10667 28
  135.0805 46953.7 127
  135.1173 6450.6 17
  137.0959 3659.7 9
  145.1011 51333.2 139
  147.0804 32261.1 87
  147.117 15940.2 43
  149.0961 222288.3 603
  159.0805 9334.3 25
  161.0959 15683 42
  163.1117 24516.4 66
  171.0807 3891.2 10
  171.1166 25990 70
  173.0959 13215.1 35
  175.0746 5076.9 13
  177.1269 4497.4 12
  185.096 30577.6 82
  187.1112 12775.4 34
  189.1276 25896.6 70
  199.1116 7725.6 20
  201.1279 11322.5 30
  209.0961 3602.2 9
  237.1269 12639.5 34
  239.1431 25478.8 69
  253.1583 22988.4 62
  255.1743 7350.1 19
  279.1743 165380.6 448
  297.1848 368230.2 999
//