ACCESSION: MSBNK-Eawag-EA066107
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-054o-7900000000-d4fd55a1386141770feb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
67.0542 C5H7+ 1 67.0542 -0.55
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 0.17
81.0699 C6H9+ 1 81.0699 0.29
91.0542 C7H7+ 1 91.0542 -0.4
93.0699 C7H9+ 1 93.0699 -0.18
95.0855 C7H11+ 1 95.0855 -0.7
97.0647 C6H9O+ 1 97.0648 -1.15
103.0541 C8H7+ 1 103.0542 -1.23
105.0699 C8H9+ 1 105.0699 -0.25
107.0855 C8H11+ 1 107.0855 -0.34
115.0542 C9H7+ 1 115.0542 -0.06
116.0621 C9H8+ 1 116.0621 0.16
117.0701 C9H9+ 1 117.0699 1.91
119.06 C7H7N2+ 1 119.0604 -3.31
119.0855 C9H11+ 1 119.0855 0.11
121.0647 C8H9O+ 1 121.0648 -0.75
121.1016 C9H13+ 1 121.1012 3.41
128.0619 C10H8+ 1 128.0621 -1.34
129.0699 C10H9+ 1 129.0699 -0.21
130.0777 C10H10+ 1 130.0777 -0.24
131.0857 C10H11+ 1 131.0855 1.17
132.0571 C9H8O+ 1 132.057 0.63
135.0805 C9H11O+ 1 135.0804 0.36
141.0695 C11H9+ 1 141.0699 -2.6
142.0774 C11H10+ 1 142.0777 -1.77
143.0856 C11H11+ 1 143.0855 0.51
145.0645 C10H9O+ 1 145.0648 -1.73
145.101 C11H13+ 1 145.1012 -1.49
146.0727 C10H10O+ 1 146.0726 0.5
147.0802 C10H11O+ 1 147.0804 -1.51
158.0727 C11H10O+ 1 158.0726 0.66
159.0806 C11H11O+ 1 159.0804 1
165.0703 C13H9+ 1 165.0699 2.38
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0386 3749.8 38
67.0542 11196.9 113
77.0385 23190.2 235
79.0542 76218.1 774
81.0699 8194.4 83
91.0542 98251.3 999
93.0699 73640.3 748
95.0855 5184 52
97.0647 4728.1 48
103.0541 11530.5 117
105.0699 79118.1 804
107.0855 24609 250
115.0542 15735.4 159
116.0621 4561.9 46
117.0701 13328 135
119.06 3563.5 36
119.0855 18496.1 188
121.0647 64902.5 659
121.1016 7493.8 76
128.0619 10164.9 103
129.0699 13275.6 134
130.0777 6257.9 63
131.0857 10436.9 106
132.0571 12605 128
135.0805 10405.5 105
141.0695 6164.1 62
142.0774 6731 68
143.0856 5354.3 54
145.0645 8641.2 87
145.101 4883.9 49
146.0727 5429.7 55
147.0802 7218.6 73
158.0727 8430.5 85
159.0806 4658.4 47
165.0703 4403.5 44
//
