ACCESSION: MSBNK-UFZ-WANA2216213166PH
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-05fu-4900000000-f7aea57d76700f9b2207
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.2
  79.054 C6H7+ 1 79.0542 -2.77
  81.0697 C6H9+ 1 81.0699 -2.1
  91.054 C7H7+ 1 91.0542 -2.16
  93.0697 C7H9+ 1 93.0699 -2.21
  95.0853 C7H11+ 1 95.0855 -2.75
  97.0645 C6H9O+ 1 97.0648 -2.78
  105.0696 C8H9+ 1 105.0699 -2.4
  107.0853 C8H11+ 1 107.0855 -2.36
  109.0646 C7H9O+ 1 109.0648 -1.83
  115.0541 C9H7+ 1 115.0542 -0.93
  117.0697 C9H9+ 1 117.0699 -1.57
  119.0853 C9H11+ 1 119.0855 -2.25
  121.0645 C8H9O+ 1 121.0648 -2.21
  121.1009 C9H13+ 1 121.1012 -2.34
  129.0696 C10H9+ 1 129.0699 -2.21
  130.0781 C10H10+ 1 130.0777 2.73
  131.0851 C10H11+ 1 131.0855 -3.22
  132.0566 C9H8O+ 1 132.057 -3.13
  133.1009 C10H13+ 1 133.1012 -2.02
  135.0802 C9H11O+ 1 135.0804 -2.03
  143.0849 C11H11+ 1 143.0855 -4.27
  145.0643 C10H9O+ 1 145.0648 -3.21
  145.1009 C11H13+ 1 145.1012 -1.59
  146.0722 C10H10O+ 1 146.0726 -3.09
  147.0801 C10H11O+ 1 147.0804 -2.13
  147.1163 C11H15+ 1 147.1168 -3.64
  149.0958 C10H13O+ 1 149.0961 -1.9
  159.0801 C11H11O+ 1 159.0804 -2.35
  161.0959 C11H13O+ 1 161.0961 -1.46
  171.0798 C12H11O+ 1 171.0804 -3.75
  172.0878 C12H12O+ 1 172.0883 -2.93
  173.096 C12H13O+ 1 173.0961 -0.44
  185.0956 C13H13O+ 1 185.0961 -2.45
  197.0955 C14H13O+ 1 197.0961 -3.1
  199.1115 C14H15O+ 1 199.1117 -1.29
  209.0957 C15H13O+ 1 209.0961 -1.74
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  77.0385 4789.4 35
  79.054 63379.5 468
  81.0697 13246.1 97
  91.054 41205.8 304
  93.0697 135131.1 999
  95.0853 9472.4 70
  97.0645 18027.7 133
  105.0696 71640.8 529
  107.0853 73236.8 541
  109.0646 5291 39
  115.0541 2977.6 22
  117.0697 13422.3 99
  119.0853 32509.7 240
  121.0645 113515.8 839
  121.1009 64860.2 479
  129.0696 11788.4 87
  130.0781 4231.7 31
  131.0851 20171.4 149
  132.0566 5406.6 39
  133.1009 8100.1 59
  135.0802 33957.6 251
  143.0849 6515.7 48
  145.0643 9115.9 67
  145.1009 14772.9 109
  146.0722 4786.3 35
  147.0801 36022.1 266
  147.1163 6400.7 47
  149.0958 23554.8 174
  159.0801 16024.3 118
  161.0959 14505.5 107
  171.0798 7938 58
  172.0878 3162.2 23
  173.096 11394.3 84
  185.0956 15703.5 116
  197.0955 5190.3 38
  199.1115 3613.6 26
  209.0957 5320 39
//