ACCESSION: EA066114
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; 35%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  91.0543 1 C7H7+ 91.0542 0.59
  93.0699 1 C7H9+ 93.0699 -0.18
  97.0648 1 C6H9O+ 97.0648 0.5
  105.0699 1 C8H9+ 105.0699 0.22
  107.0854 1 C8H11+ 107.0855 -0.72
  121.0648 1 C8H9O+ 121.0648 -0.09
  121.1012 1 C9H13+ 121.1012 -0.22
  123.1167 1 C9H15+ 123.1168 -0.62
  131.0854 1 C10H11+ 131.0855 -0.74
  133.0651 1 C9H9O+ 133.0648 2.24
  133.1011 1 C10H13+ 133.1012 -0.8
  135.0804 1 C9H11O+ 135.0804 -0.31
  137.096 1 C9H13O+ 137.0961 -0.89
  145.0651 1 C10H9O+ 145.0648 1.92
  145.1011 1 C11H13+ 145.1012 -0.46
  147.0804 1 C10H11O+ 147.0804 -0.55
  147.1166 1 C11H15+ 147.1168 -1.27
  149.096 1 C10H13O+ 149.0961 -0.41
  159.0804 1 C11H11O+ 159.0804 -0.2
  161.096 1 C11H13O+ 161.0961 -0.38
  161.1324 1 C12H17+ 161.1325 -0.6
  163.1117 1 C11H15O+ 163.1117 -0.25
  171.0801 1 C12H11O+ 171.0804 -1.88
  171.1167 1 C13H15+ 171.1168 -0.62
  173.0961 1 C12H13O+ 173.0961 0.11
  175.1117 1 C12H15O+ 175.1117 -0.29
  177.1271 1 C12H17O+ 177.1274 -1.53
  185.0959 1 C13H13O+ 185.0961 -0.87
  187.1117 1 C13H15O+ 187.1117 -0.01
  189.1273 1 C13H17O+ 189.1274 -0.43
  197.0964 1 C14H13O+ 197.0961 1.57
  199.1115 1 C14H15O+ 199.1117 -1.11
  201.1273 1 C14H17O+ 201.1274 -0.46
  209.0959 1 C15H13O+ 209.0961 -1.01
  211.1112 1 C15H15O+ 211.1117 -2.66
  215.1066 1 C14H15O2+ 215.1067 -0.31
  223.1117 1 C16H15O+ 223.1117 -0.37
  225.1273 1 C16H17O+ 225.1274 -0.54
  227.1429 1 C16H19O+ 227.143 -0.58
  237.1272 1 C17H17O+ 237.1274 -0.64
  239.1429 1 C17H19O+ 239.143 -0.8
  251.1431 1 C18H19O+ 251.143 0.31
  253.1584 1 C18H21O+ 253.1587 -0.99
  255.1377 1 C17H19O2+ 255.138 -1
  255.1741 1 C18H23O+ 255.1743 -1.03
  261.1631 1 C20H21+ 261.1638 -2.67
  279.1743 1 C20H23O+ 279.1743 -0.19
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  91.0543 2638.6 9
  93.0699 5672.7 19
  97.0648 3726.8 13
  105.0699 7451.9 26
  107.0854 6148.9 21
  121.0648 12320.8 43
  121.1012 23048.7 80
  123.1167 1488 5
  131.0854 9709.3 33
  133.0651 1302.8 4
  133.1011 7233.2 25
  135.0804 17223.2 60
  137.096 2391.8 8
  145.0651 1766.4 6
  145.1011 33987.9 118
  147.0804 7075.2 24
  147.1166 6172.6 21
  149.096 99005.6 345
  159.0804 7026.1 24
  161.096 9827.5 34
  161.1324 2054.6 7
  163.1117 18273.1 63
  171.0801 2957.2 10
  171.1167 15610 54
  173.0961 7916.5 27
  175.1117 3672.8 12
  177.1271 2208.2 7
  185.0959 34471.2 120
  187.1117 7625.2 26
  189.1273 17309.6 60
  197.0964 2008 7
  199.1115 3691.5 12
  201.1273 30572.3 106
  209.0959 2058.4 7
  211.1112 2747.1 9
  215.1066 2324.4 8
  223.1117 8160.6 28
  225.1273 2493.8 8
  227.1429 3645.6 12
  237.1272 10069.5 35
  239.1429 16242.8 56
  251.1431 7053 24
  253.1584 7481.5 26
  255.1377 5844.2 20
  255.1741 4170.2 14
  261.1631 2682.4 9
  279.1743 285987.8 999
