ACCESSION: MSBNK-Athens_Univ-AU281803
RECORD_TITLE: Epiandrosterone; LC-ESI-QTOF; MS2; CE: 30 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 2818
CH$NAME: Epiandrosterone
CH$NAME: (3S,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
481-29-8
CH$LINK: CHEBI
541975
CH$LINK: KEGG
C07635
CH$LINK: LIPIDMAPS
LMST02020023
CH$LINK: PUBCHEM
CID:441302
CH$LINK: INCHIKEY
QGXBDMJGAMFCBF-LUJOEAJASA-N
CH$LINK: CHEMSPIDER
390065
CH$LINK: COMPTOX
DTXSID20289698
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 10.514 min
AC$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 308.258
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$SPLASH: splash10-052b-0920000000-97e0e93ac867710d2bf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.1007 C10H13+ 1 133.1012 -3.55
135.1162 C10H15+ 1 135.1168 -4.82
145.1004 C11H13+ 1 145.1012 -5.14
147.1152 C11H15+ 1 147.1168 -11.21
159.1161 C12H15+ 1 159.1168 -4.69
161.1325 C12H17+ 1 161.1325 0.43
173.1319 C13H17+ 1 173.1325 -3.3
185.1314 C14H17+ 1 185.1325 -6
187.1461 C14H19+ 1 187.1481 -10.64
199.1472 C15H19+ 1 199.1481 -4.68
213.162 C16H21+ 1 213.1638 -8.45
215.1808 C16H23+ 1 215.1794 6.16
255.2101 C19H27+ 1 255.2107 -2.57
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
133.1007 668 522
135.1162 648 507
145.1004 612 479
147.1152 1276 999
159.1161 524 410
161.1325 852 667
173.1319 772 604
185.1314 432 338
187.1461 304 238
199.1472 620 485
213.162 400 313
215.1808 404 316
255.2101 880 688
//
