ACCESSION: MSBNK-Athens_Univ-AU280401
RECORD_TITLE: Androsterone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2804
CH$NAME: Androsterone
CH$NAME: (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H30O2
CH$EXACT_MASS: 290.2245802
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O
CH$IUPAC: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
CH$LINK: CAS
53-41-8
CH$LINK: CHEBI
16032
CH$LINK: KEGG
C00523
CH$LINK: LIPIDMAPS
LMST02020001
CH$LINK: PUBCHEM
CID:5879
CH$LINK: INCHIKEY
QGXBDMJGAMFCBF-HLUDHZFRSA-N
CH$LINK: CHEMSPIDER
5668
CH$LINK: COMPTOX
DTXSID3036525
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.764 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 345.242
MS$FOCUSED_ION: PRECURSOR_M/Z 291.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0006-0090000000-f81b1315d55db1d47ec4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
159.117 C12H15+ 1 159.1168 1.13
203.1051 C13H15O2+ 1 203.1067 -7.71
215.1794 C16H23+ 1 215.1794 -0.33
255.211 C19H27+ 1 255.2107 1.08
256.2132 C18[13]CH27+ 1 256.2146 -5.59
273.2207 C19H29O+ 1 273.2213 -2.31
275.1104 C19H15O2+ 1 275.1067 13.53
289.2175 C19H29O2+ 1 289.2162 4.34
290.2193 C18[13]CH29O2+ 1 290.2201 -2.85
291.2316 C19H31O2+ 1 291.2319 -0.84
292.2342 C18[13]CH31O2+ 1 292.2358 -5.18
293.2379 C17[13]C2H31O2+ 1 293.2391 -4.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
159.117 452 23
203.1051 1160 59
215.1794 304 15
255.211 3044 156
256.2132 812 41
273.2207 1700 87
275.1104 492 25
289.2175 2064 106
290.2193 416 21
291.2316 19424 999
292.2342 5044 259
293.2379 544 27
//
