ACCESSION: MSBNK-UFZ-WANA221625AF82PH
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Exemestane
CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-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$EXACT_MASS: 296.177630008
CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
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$LINK: CHEBI 4953
CH$LINK: KEGG D00963
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.126 min

MS$FOCUSED_ION: BASE_PEAK 297.1854
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21084264
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 3.11.2

PK$SPLASH: splash10-05bf-7900000000-12523043303d2823ba4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.33
  77.0385 C6H5+ 1 77.0386 -0.81
  79.0542 C6H7+ 1 79.0542 -0.26
  81.0698 C6H9+ 1 81.0699 -0.6
  91.0542 C7H7+ 1 91.0542 0.1
  93.0699 C7H9+ 1 93.0699 0.08
  95.0856 C7H11+ 1 95.0855 1.11
  97.0647 C6H9O+ 1 97.0648 -1.2
  105.0699 C8H9+ 1 105.0699 0.07
  107.0855 C8H11+ 1 107.0855 -0.3
  109.0648 C7H9O+ 1 109.0648 -0.22
  115.0542 C9H7+ 1 115.0542 -0.2
  117.0699 C9H9+ 1 117.0699 0.26
  119.0855 C9H11+ 1 119.0855 -0.39
  121.0648 C8H9O+ 1 121.0648 0.12
  121.1012 C9H13+ 1 121.1012 0.05
  129.0699 C10H9+ 1 129.0699 0.51
  130.0772 C10H10+ 1 130.0777 -3.49
  131.0854 C10H11+ 1 131.0855 -1.13
  132.0568 C9H8O+ 1 132.057 -1.28
  135.0804 C9H11O+ 1 135.0804 -0.45
  145.0652 C10H9O+ 1 145.0648 3.1
  145.1011 C11H13+ 1 145.1012 -0.75
  146.0728 C10H10O+ 1 146.0726 0.99
  147.0801 C10H11O+ 1 147.0804 -2.55
  158.073 C11H10O+ 1 158.0726 2.56
  159.0807 C11H11O+ 1 159.0804 1.39
  161.0961 C11H13O+ 1 161.0961 0.24
  171.0802 C12H11O+ 1 171.0804 -1.52
  172.0879 C12H12O+ 1 172.0883 -2.22
  185.0965 C13H13O+ 1 185.0961 2.25
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  67.0541 3678.7 150
  77.0385 3748.7 153
  79.0542 19241.4 788
  81.0698 2560.1 104
  91.0542 20328.8 833
  93.0699 24363.8 999
  95.0856 1923 78
  97.0647 2725.6 111
  105.0699 20477 839
  107.0855 10121.8 415
  109.0648 1311.3 53
  115.0542 2894.8 118
  117.0699 4433.6 181
  119.0855 6430.8 263
  121.0648 20217.3 828
  121.1012 4082.3 167
  129.0699 2707 110
  130.0772 1637.4 67
  131.0854 2715.5 111
  132.0568 3111 127
  135.0804 2630 107
  145.0652 1945.8 79
  145.1011 1579.4 64
  146.0728 1025.2 42
  147.0801 2166 88
  158.073 1484 60
  159.0807 1982.6 81
  161.0961 970.6 39
  171.0802 1138.8 46
  172.0879 1473.2 60
  185.0965 1497.1 61
//