ACCESSION: MSBNK-Athens_Univ-AU280405
RECORD_TITLE: Androsterone; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 10.742 min
AC$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 345.2424
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$SPLASH: splash10-02cv-0900000000-9d78808dd524e4ca6c50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0697 C9H9+ 1 117.0699 -1.42
119.0853 C9H11+ 1 119.0855 -1.5
128.0607 C10H8+ 1 128.0621 -10.3
129.0692 C10H9+ 1 129.0699 -4.97
131.0848 C10H11+ 1 131.0855 -5.35
133.0994 C10H13+ 1 133.1012 -13.27
137.0595 C8H9O2+ 1 137.0597 -1.54
141.0673 C11H9+ 1 141.0699 -17.95
142.0763 C11H10+ 1 142.0777 -9.69
143.0851 C11H11+ 1 143.0855 -3.13
145.0995 C11H13+ 1 145.1012 -11.39
146.0719 C10H10O+ 1 146.0726 -5.15
159.1155 C12H15+ 1 159.1168 -8.29
161.0939 C11H13O+ 1 161.0961 -13.31
171.1168 C13H15+ 1 171.1168 -0.01
173.1324 C13H17+ 1 173.1325 -0.69
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
117.0697 492 511
119.0853 784 815
128.0607 596 620
129.0692 508 528
131.0848 752 782
133.0994 808 840
137.0595 348 362
141.0673 444 462
142.0763 412 428
143.0851 896 932
145.0995 952 990
146.0719 412 428
159.1155 364 378
161.0939 960 999
171.1168 332 345
173.1324 308 320
//
