ACCESSION: MSBNK-UFZ-WANA221605070APH
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-001i-0950000000-2427528748c95c580f72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0697 C8H9+ 1 105.0699 -1.24
  109.065 C7H9O+ 1 109.0648 1.76
  119.0858 C9H11+ 1 119.0855 2
  121.0647 C8H9O+ 1 121.0648 -0.97
  131.086 C10H11+ 1 131.0855 3.28
  133.1013 C10H13+ 1 133.1012 1.17
  135.0804 C9H11O+ 1 135.0804 -0.15
  145.1015 C11H13+ 1 145.1012 2.3
  149.0967 C10H13O+ 1 149.0961 4.29
  157.1014 C12H13+ 1 157.1012 1.43
  159.1168 C12H15+ 1 159.1168 -0.31
  161.0957 C11H13O+ 1 161.0961 -2.24
  163.1115 C11H15O+ 1 163.1117 -1.37
  169.1012 C13H13+ 1 169.1012 0.29
  171.117 C13H15+ 1 171.1168 1.3
  173.1322 C13H17+ 1 173.1325 -1.79
  183.1166 C14H15+ 1 183.1168 -1.3
  185.1325 C14H17+ 1 185.1325 0.14
  189.1283 C13H17O+ 1 189.1274 4.57
  199.1488 C15H19+ 1 199.1481 3.37
  223.149 C17H19+ 1 223.1481 3.8
  231.1746 C16H23O+ 1 231.1743 0.92
  263.18 C20H23+ 1 263.1794 2.04
  281.1901 C20H25O+ 1 281.19 0.49
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  105.0697 1137.9 122
  109.065 6022.4 648
  119.0858 2921.7 314
  121.0647 1522.4 164
  131.086 2061.6 222
  133.1013 1384.6 149
  135.0804 2575.6 277
  145.1015 2813.7 303
  149.0967 2716.9 292
  157.1014 1521.3 163
  159.1168 1115.3 120
  161.0957 1161.6 125
  163.1115 2057.3 221
  169.1012 1624.8 175
  171.117 2274.4 245
  173.1322 2182 235
  183.1166 1631.1 175
  185.1325 1362.8 146
  189.1283 1019.9 109
  199.1488 1263.7 136
  223.149 2898 312
  231.1746 9271.5 999
  263.18 3431.4 369
  281.1901 8009.2 862
//