ACCESSION: MSBNK-Athens_Univ-AU280402
RECORD_TITLE: Androsterone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.756 min
AC$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 345.243
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$SPLASH: splash10-0a4i-0490000000-e2b2f164822ef4168937
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0851 C10H11+ 1 131.0855 -3.13
133.0992 C10H13+ 1 133.1012 -14.71
135.1156 C10H15+ 1 135.1168 -9.11
145.0997 C11H13+ 1 145.1012 -9.85
147.1163 C11H15+ 1 147.1168 -3.69
159.1161 C12H15+ 1 159.1168 -4.74
161.095 C11H13O+ 1 161.0961 -6.6
161.132 C12H17+ 1 161.1325 -3.25
173.1303 C13H17+ 1 173.1325 -12.62
175.1105 C12H15O+ 1 175.1117 -7.09
175.1469 C13H19+ 1 175.1481 -7.12
177.1267 C12H17O+ 1 177.1274 -4.11
179.1069 C11H15O2+ 1 179.1067 1.33
185.1322 C14H17+ 1 185.1325 -1.25
187.1495 C14H19+ 1 187.1481 7.19
189.1648 C14H21+ 1 189.1638 5.59
191.1407 C13H19O+ 1 191.143 -12.12
199.1485 C15H19+ 1 199.1481 2.12
200.1522 C14[13]CH19+ 1 200.152 1.02
201.1633 C15H21+ 1 201.1638 -2.18
203.1064 C13H15O2+ 1 203.1067 -1.47
203.1767 C15H23+ 1 203.1794 -13.31
213.1615 C16H21+ 1 213.1638 -10.76
215.1786 C16H23+ 1 215.1794 -3.82
216.1833 C16H24+ 1 216.1873 -18.38
229.1942 C17H25+ 1 229.1951 -3.66
255.2104 C19H27+ 1 255.2107 -1.18
256.2136 C18[13]CH27+ 1 256.2146 -4.2
273.2211 C19H29O+ 1 273.2213 -0.6
274.223 C18[13]CH29O+ 1 274.2252 -8.05
289.2186 C19H29O2+ 1 289.2162 8.25
291.2322 C19H31O2+ 1 291.2319 1.34
292.2369 C18[13]CH31O2+ 1 292.2358 3.96
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
131.0851 388 43
133.0992 752 84
135.1156 536 60
145.0997 820 92
147.1163 892 100
159.1161 1608 181
161.095 1896 213
161.132 996 112
173.1303 1052 118
175.1105 796 89
175.1469 444 50
177.1267 444 50
179.1069 668 75
185.1322 484 54
187.1495 496 55
189.1648 384 43
191.1407 328 37
199.1485 1136 128
200.1522 336 37
201.1633 1464 165
203.1064 2640 297
203.1767 428 48
213.1615 700 78
215.1786 1972 222
216.1833 544 61
229.1942 360 40
255.2104 8856 999
256.2136 2116 238
273.2211 2688 303
274.223 540 60
289.2186 644 72
291.2322 4760 536
292.2369 1264 142
//
