ACCESSION: MSBNK-UFZ-WANA221603B085PH
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 11.167 min

MS$FOCUSED_ION: BASE_PEAK 297.1852
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5888515
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$SPLASH: splash10-053r-0390000000-ee685fd0459f9807ba9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0646 C7H9O+ 1 109.0648 -1.81
  145.1018 C11H13+ 1 145.1012 4.3
  231.1747 C16H23O+ 1 231.1743 1.58
  257.1892 C18H25O+ 1 257.19 -2.91
  263.1785 C20H23+ 1 263.1794 -3.64
  281.191 C20H25O+ 1 281.19 3.64
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  109.0646 1600.7 475
  145.1018 1204.7 358
  231.1747 2074.2 616
  257.1892 1178.7 350
  263.1785 1532.3 455
  281.191 3361.7 999
//