ACCESSION: MSBNK-UFZ-WANA2216237762PH
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0596-5900000000-446393aac8b99743ba3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.5
  77.0383 C6H5+ 1 77.0386 -4.17
  79.054 C6H7+ 1 79.0542 -2.67
  81.0696 C6H9+ 1 81.0699 -3.04
  91.054 C7H7+ 1 91.0542 -2.16
  93.0697 C7H9+ 1 93.0699 -2.21
  95.0854 C7H11+ 1 95.0855 -0.98
  97.0645 C6H9O+ 1 97.0648 -2.54
  105.0697 C8H9+ 1 105.0699 -2.11
  107.0853 C8H11+ 1 107.0855 -2.01
  109.0645 C7H9O+ 1 109.0648 -2.74
  115.0542 C9H7+ 1 115.0542 -0.14
  117.0696 C9H9+ 1 117.0699 -2.61
  119.0852 C9H11+ 1 119.0855 -2.51
  121.0646 C8H9O+ 1 121.0648 -1.77
  121.1008 C9H13+ 1 121.1012 -3.16
  129.0696 C10H9+ 1 129.0699 -2.09
  131.0853 C10H11+ 1 131.0855 -1.71
  132.0568 C9H8O+ 1 132.057 -0.93
  133.1006 C10H13+ 1 133.1012 -4.31
  135.0803 C9H11O+ 1 135.0804 -1.24
  145.0648 C10H9O+ 1 145.0648 -0.16
  145.1013 C11H13+ 1 145.1012 1.14
  146.0722 C10H10O+ 1 146.0726 -3.09
  147.0801 C10H11O+ 1 147.0804 -2.03
  149.0961 C10H13O+ 1 149.0961 -0.06
  158.0718 C11H10O+ 1 158.0726 -4.87
  159.0797 C11H11O+ 1 159.0804 -4.36
  161.0955 C11H13O+ 1 161.0961 -3.83
  171.0804 C12H11O+ 1 171.0804 -0.27
  173.0954 C12H13O+ 1 173.0961 -3.97
  185.0959 C13H13O+ 1 185.0961 -0.88
  197.0966 C14H13O+ 1 197.0961 2.79
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.054 4067.4 96
  77.0383 1743.5 41
  79.054 22835.5 542
  81.0696 4006.2 95
  91.054 20957.5 498
  93.0697 42026.8 999
  95.0854 3028 71
  97.0645 4221.6 100
  105.0697 29457.8 700
  107.0853 20694.5 491
  109.0645 2871.7 68
  115.0542 2130.2 50
  117.0696 4814.9 114
  119.0852 9628.7 228
  121.0646 37465.4 890
  121.1008 11704.6 278
  129.0696 3370.8 80
  131.0853 5772.3 137
  132.0568 3161.9 75
  133.1006 2313.1 54
  135.0803 8551.3 203
  145.0648 2211.5 52
  145.1013 3378.3 80
  146.0722 2509.5 59
  147.0801 5654.6 134
  149.0961 3761.9 89
  158.0718 3184.1 75
  159.0797 3665.3 87
  161.0955 3540.2 84
  171.0804 2256.9 53
  173.0954 3187.1 75
  185.0959 5226.5 124
  197.0966 1650.6 39
//