ACCESSION: MSBNK-Eawag-EA066112
RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0596-4900000000-3888c20b2af766bfbd28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.2
77.0386 C6H5+ 1 77.0386 -0.22
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 0.41
91.0542 C7H7+ 1 91.0542 -0.51
93.0699 C7H9+ 1 93.0699 -0.29
95.0855 C7H11+ 1 95.0855 -0.28
97.0648 C6H9O+ 1 97.0648 -0.22
103.0543 C8H7+ 1 103.0542 0.42
105.0447 C6H5N2+ 1 105.0447 0.15
105.0699 C8H9+ 1 105.0699 0.13
107.0491 C7H7O+ 1 107.0491 -0.39
107.0855 C8H11+ 1 107.0855 -0.53
109.0648 C7H9O+ 1 109.0648 0.45
115.0541 C9H7+ 1 115.0542 -0.84
117.07 C9H9+ 1 117.0699 1.31
119.0855 C9H11+ 1 119.0855 -0.14
121.0648 C8H9O+ 1 121.0648 -0.18
121.1011 C9H13+ 1 121.1012 -0.55
128.0618 C10H8+ 1 128.0621 -2.12
129.0699 C10H9+ 1 129.0699 0.26
130.0779 C10H10+ 1 130.0777 1.52
131.0855 C10H11+ 1 131.0855 -0.51
132.0569 C9H8O+ 1 132.057 -0.8
133.1011 C10H13+ 1 133.1012 -0.58
135.0803 C9H11O+ 1 135.0804 -1.12
141.0702 C11H9+ 1 141.0699 2.01
143.0855 C11H11+ 1 143.0855 -0.12
145.0649 C10H9O+ 1 145.0648 0.89
145.1013 C11H13+ 1 145.1012 0.71
146.0728 C10H10O+ 1 146.0726 1.46
147.0805 C10H11O+ 1 147.0804 0.06
149.096 C10H13O+ 1 149.0961 -0.68
159.0802 C11H11O+ 1 159.0804 -1.83
161.0957 C11H13O+ 1 161.0961 -2.74
171.0811 C12H11O+ 1 171.0804 3.79
171.1166 C13H15+ 1 171.1168 -1.56
173.096 C12H13O+ 1 173.0961 -0.53
185.0958 C13H13O+ 1 185.0961 -1.74
197.0955 C14H13O+ 1 197.0961 -3.05
211.1115 C15H15O+ 1 211.1117 -1.05
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
67.0542 4276.9 67
77.0386 4072 64
79.0542 42084.1 664
81.0699 7583.6 119
91.0542 33323 526
93.0699 63282 999
95.0855 5942.6 93
97.0648 4511.8 71
103.0543 2260.9 35
105.0447 2216.8 34
105.0699 42851.8 676
107.0491 3040.2 47
107.0855 34377.8 542
109.0648 2687.4 42
115.0541 2654.5 41
117.07 7283 114
119.0855 14640.8 231
121.0648 58503.7 923
121.1011 18805 296
128.0618 3344 52
129.0699 8916.8 140
130.0779 4974.6 78
131.0855 13166.8 207
132.0569 6720.8 106
133.1011 3423.7 54
135.0803 12100.5 191
141.0702 2779.1 43
143.0855 5467.4 86
145.0649 4654.4 73
145.1013 7106.7 112
146.0728 3711.3 58
147.0805 13453.3 212
149.096 6619.9 104
159.0802 6345.5 100
161.0957 2903.2 45
171.0811 4294.7 67
171.1166 2624.4 41
173.096 4966.4 78
185.0958 5895.1 93
197.0955 2400.3 37
211.1115 2293.9 36
//
