ACCESSION: MSBNK-Eawag-EA066104
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 661

CH$NAME: Exemestane
CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-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$EXACT_MASS: 296.1776
CH$SMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
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$LINK: KEGG C08162
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 297.1859
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00dj-2910000000-32edf95f8027c36c74ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.05
  77.0387 C6H5+ 1 77.0386 1.6
  79.0542 C6H7+ 1 79.0542 0.17
  81.0699 C6H9+ 1 81.0699 0.53
  91.0544 C7H7+ 1 91.0542 2.12
  93.0699 C7H9+ 1 93.0699 0.47
  95.0855 C7H11+ 1 95.0855 0.24
  97.0648 C6H9O+ 1 97.0648 0.3
  105.07 C8H9+ 1 105.0699 0.7
  107.049 C7H7O+ 1 107.0491 -1.51
  107.0856 C8H11+ 1 107.0855 0.31
  109.0651 C7H9O+ 1 109.0648 2.56
  109.1007 C8H13+ 1 109.1012 -4.28
  119.0856 C9H11+ 1 119.0855 0.36
  121.0649 C8H9O+ 1 121.0648 0.82
  121.1012 C9H13+ 1 121.1012 0.03
  123.0808 C8H11O+ 1 123.0804 2.67
  129.0698 C10H9+ 1 129.0699 -0.67
  131.0856 C10H11+ 1 131.0855 0.18
  133.0647 C9H9O+ 1 133.0648 -0.61
  133.1013 C10H13+ 1 133.1012 1.3
  135.0804 C9H11O+ 1 135.0804 -0.38
  135.1168 C10H15+ 1 135.1168 -0.35
  137.0954 C9H13O+ 1 137.0961 -4.82
  143.085 C11H11+ 1 143.0855 -3.4
  145.0646 C10H9O+ 1 145.0648 -1.39
  145.1013 C11H13+ 1 145.1012 0.57
  147.0805 C10H11O+ 1 147.0804 0.26
  147.117 C11H15+ 1 147.1168 1.24
  149.0961 C10H13O+ 1 149.0961 -0.08
  159.0802 C11H11O+ 1 159.0804 -1.83
  161.0961 C11H13O+ 1 161.0961 0.05
  163.1117 C11H15O+ 1 163.1117 -0.38
  171.0803 C12H11O+ 1 171.0804 -0.77
  171.1168 C13H15+ 1 171.1168 -0.04
  173.096 C12H13O+ 1 173.0961 -0.47
  175.1113 C12H15O+ 1 175.1117 -2.69
  185.096 C13H13O+ 1 185.0961 -0.6
  187.1114 C13H15O+ 1 187.1117 -1.61
  189.1276 C13H17O+ 1 189.1274 0.84
  197.0965 C14H13O+ 1 197.0961 2.23
  199.1115 C14H15O+ 1 199.1117 -1.16
  201.1283 C14H17O+ 1 201.1274 4.72
  209.0968 C15H13O+ 1 209.0961 3.25
  211.1111 C15H15O+ 1 211.1117 -3.09
  223.1113 C16H15O+ 1 223.1117 -2.02
  225.1284 C16H17O+ 1 225.1274 4.39
  237.1275 C17H17O+ 1 237.1274 0.58
  239.1427 C17H19O+ 1 239.143 -1.35
  251.1425 C18H19O+ 1 251.143 -2.2
  253.1591 C18H21O+ 1 253.1587 1.45
  255.1755 C18H23O+ 1 255.1743 4.5
  264.1503 C19H20O+ 1 264.1509 -2.26
  279.1741 C20H23O+ 1 279.1743 -0.69
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  67.0542 6395.6 41
  77.0387 3725.6 24
  79.0542 49060.2 316
  81.0699 10320 66
  91.0544 14777.3 95
  93.0699 118745.2 766
  95.0855 9679.7 62
  97.0648 20535.1 132
  105.07 58462.5 377
  107.049 3506.1 22
  107.0856 49291.6 318
  109.0651 4802.1 30
  109.1007 2404.2 15
  119.0856 14833.1 95
  121.0649 105849.5 683
  121.1012 154756 999
  123.0808 5474.1 35
  129.0698 8622.3 55
  131.0856 31628.1 204
  133.0647 11073 71
  133.1013 13119.9 84
  135.0804 49206.7 317
  135.1168 9329.9 60
  137.0954 2722.1 17
  143.085 9453.4 61
  145.0646 13053.3 84
  145.1013 44034.4 284
  147.0805 56824.3 366
  147.117 16024.6 103
  149.0961 130721.3 843
  159.0802 19296.2 124
  161.0961 24550.5 158
  163.1117 15964.3 103
  171.0803 7552 48
  171.1168 20627.3 133
  173.096 19385.7 125
  175.1113 3431.3 22
  185.096 36036.7 232
  187.1114 12287.6 79
  189.1276 7797.5 50
  197.0965 5789.3 37
  199.1115 9483.7 61
  201.1283 5340.7 34
  209.0968 3616.4 23
  211.1111 7923.9 51
  223.1113 12959.8 83
  225.1284 3587.1 23
  237.1275 10533.5 67
  239.1427 14038.8 90
  251.1425 7253.6 46
  253.1591 10782.4 69
  255.1755 3142 20
  264.1503 3503.7 22
  279.1741 35872.7 231
//