ACCESSION: MSBNK-UFZ-WANA2216155BE0PH
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 11.172 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 4689975
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$SPLASH: splash10-0a4i-2900000000-3fa8a4c28f386206bdf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.42
  67.0543 C5H7+ 1 67.0542 1.39
  79.0544 C6H7+ 1 79.0542 2.38
  81.0701 C6H9+ 1 81.0699 2.65
  83.0493 C5H7O+ 1 83.0491 1.99
  91.0544 C7H7+ 1 91.0542 1.37
  93.0701 C7H9+ 1 93.0699 2.56
  95.0857 C7H11+ 1 95.0855 1.51
  105.0701 C8H9+ 1 105.0699 2.19
  107.0495 C7H7O+ 1 107.0491 3.14
  107.0859 C8H11+ 1 107.0855 3.77
  109.065 C7H9O+ 1 109.0648 2.17
  109.1013 C8H13+ 1 109.1012 1.46
  115.0547 C9H7+ 1 115.0542 3.96
  117.0701 C9H9+ 1 117.0699 1.81
  119.0858 C9H11+ 1 119.0855 1.98
  121.0649 C8H9O+ 1 121.0648 1.13
  121.1016 C9H13+ 1 121.1012 3.51
  123.081 C8H11O+ 1 123.0804 4.39
  129.0702 C10H9+ 1 129.0699 2.15
  131.0857 C10H11+ 1 131.0855 1.65
  133.1014 C10H13+ 1 133.1012 1.86
  135.0807 C9H11O+ 1 135.0804 2.01
  141.0699 C11H9+ 1 141.0699 0.41
  143.0858 C11H11+ 1 143.0855 1.57
  145.1014 C11H13+ 1 145.1012 1.44
  147.0807 C10H11O+ 1 147.0804 1.79
  147.1174 C11H15+ 1 147.1168 4.01
  149.0961 C10H13O+ 1 149.0961 0.23
  155.0856 C12H11+ 1 155.0855 0.6
  156.0929 C12H12+ 1 156.0934 -3.13
  157.1015 C12H13+ 1 157.1012 2.03
  159.0806 C11H11O+ 1 159.0804 0.9
  159.1169 C12H15+ 1 159.1168 0.65
  161.0961 C11H13O+ 1 161.0961 -0.07
  161.1326 C12H17+ 1 161.1325 0.54
  163.1119 C11H15O+ 1 163.1117 1.23
  169.1015 C13H13+ 1 169.1012 2.02
  171.1172 C13H15+ 1 171.1168 2.46
  173.1327 C13H17+ 1 173.1325 1.29
  175.112 C12H15O+ 1 175.1117 1.43
  181.102 C14H13+ 1 181.1012 4.57
  183.1169 C14H15+ 1 183.1168 0.62
  185.1328 C14H17+ 1 185.1325 1.96
  195.1173 C15H15+ 1 195.1168 2.51
  209.1328 C16H17+ 1 209.1325 1.47
  213.1639 C16H21+ 1 213.1638 0.56
  223.149 C17H19+ 1 223.1481 3.91
  231.1748 C16H23O+ 1 231.1743 2.02
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0541 1693.5 48
  67.0543 2342.8 67
  79.0544 5449.9 157
  81.0701 5101.3 147
  83.0493 13386.3 386
  91.0544 6408.7 184
  93.0701 8758.3 252
  95.0857 5593.5 161
  105.0701 8555.4 246
  107.0495 4139.4 119
  107.0859 3873.7 111
  109.065 34627.4 999
  109.1013 3591.1 103
  115.0547 1104.6 31
  117.0701 5141.2 148
  119.0858 8709.1 251
  121.0649 2653.3 76
  121.1016 3927.6 113
  123.081 2068.5 59
  129.0702 3815 110
  131.0857 7729.2 222
  133.1014 3297.6 95
  135.0807 7126.2 205
  141.0699 1267 36
  143.0858 5168.2 149
  145.1014 6946.1 200
  147.0807 2563.4 73
  147.1174 1747.3 50
  149.0961 2198 63
  155.0856 2237.3 64
  156.0929 1316 37
  157.1015 3992.5 115
  159.0806 1280.5 36
  159.1169 1355.7 39
  161.0961 3520 101
  161.1326 2679.9 77
  163.1119 1841.5 53
  169.1015 2102.8 60
  171.1172 5940.2 171
  173.1327 2915.6 84
  175.112 1405.5 40
  181.102 1077.7 31
  183.1169 1365.9 39
  185.1328 2419.1 69
  195.1173 1779.1 51
  209.1328 990.9 28
  213.1639 2445.7 70
  223.149 1127.3 32
  231.1748 3735.9 107
//