ACCESSION: MSBNK-Athens_Univ-AU281806
RECORD_TITLE: Epiandrosterone; LC-ESI-QTOF; MS2; CE: Ramp 21.3-31.9 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 Ramp 21.3-31.9 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$CHROMATOGRAPHY: RETENTION_TIME 10.503 min
AC$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 102.1284
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$SPLASH: splash10-0a4j-0940000000-8150ddeb109c97ac2999
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0867 C9H11+ 1 119.0855 10.07
121.1001 C9H13+ 1 121.1012 -9.2
131.0841 C10H11+ 1 131.0855 -10.84
133.0998 C10H13+ 1 133.1012 -10.07
135.1159 C10H15+ 1 135.1168 -7.06
145.0996 C11H13+ 1 145.1012 -11.21
147.1155 C11H15+ 1 147.1168 -8.74
159.1166 C12H15+ 1 159.1168 -1.65
161.1317 C12H17+ 1 161.1325 -4.8
173.1314 C13H17+ 1 173.1325 -6.36
187.1466 C14H19+ 1 187.1481 -8.17
199.1477 C15H19+ 1 199.1481 -2.35
213.1604 C16H21+ 1 213.1638 -16
215.1801 C16H23+ 1 215.1794 3.19
255.2094 C19H27+ 1 255.2107 -5.09
256.2133 C18[13]CH27+ 1 256.2146 -5.07
273.2187 C19H29O+ 1 273.2213 -9.35
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
119.0867 316 144
121.1001 376 171
131.0841 512 233
133.0998 520 237
135.1159 1168 533
145.0996 364 166
147.1155 1184 540
159.1166 816 372
161.1317 1036 473
173.1314 568 259
187.1466 304 138
199.1477 920 420
213.1604 464 211
215.1801 692 315
255.2094 2188 999
256.2133 428 195
273.2187 340 155
//
