ACCESSION: MSBNK-Athens_Univ-AU281802
RECORD_TITLE: Epiandrosterone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.547 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$FOCUSED_ION: BASE_PEAK 223.063
MS$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$SPLASH: splash10-0a4i-0690000000-2ccf383fafeb69acce66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.1169 C10H15+ 1 135.1168 0.58
  147.1152 C11H15+ 1 147.1168 -10.92
  161.1332 C12H17+ 1 161.1325 4.33
  173.1317 C13H17+ 1 173.1325 -4.71
  199.1483 C15H19+ 1 199.1481 1.05
  255.2109 C19H27+ 1 255.2107 0.61
  256.2146 C18[13]CH27+ 1 256.2146 -0.09
  273.2229 C19H29O+ 1 273.2213 5.76
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  135.1169 420 243
  147.1152 468 271
  161.1332 572 332
  173.1317 312 181
  199.1483 376 218
  255.2109 1720 999
  256.2146 588 341
  273.2229 700 406
//