ACCESSION: MSBNK-Athens_Univ-AU280403
RECORD_TITLE: Androsterone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.748 min
AC$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 345.2425
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$SPLASH: splash10-0bta-0920000000-e86b820865c89daa55a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0853 C9H11+ 1 119.0855 -1.53
121.1025 C9H13+ 1 121.1012 11.21
129.0685 C10H9+ 1 129.0699 -10.66
131.0845 C10H11+ 1 131.0855 -7.79
133.1003 C10H13+ 1 133.1012 -6.56
135.1162 C10H15+ 1 135.1168 -4.66
143.0857 C11H11+ 1 143.0855 1.09
145.1002 C11H13+ 1 145.1012 -6.7
147.1155 C11H15+ 1 147.1168 -8.79
157.0986 C12H13+ 1 157.1012 -16.16
159.1157 C12H15+ 1 159.1168 -7.02
160.1189 C11[13]CH15+ 1 160.1207 -11.66
161.0947 C11H13O+ 1 161.0961 -8.56
161.1313 C12H17+ 1 161.1325 -7.57
171.1152 C13H15+ 1 171.1168 -9.24
173.1313 C13H17+ 1 173.1325 -6.82
174.1346 C12[13]CH17+ 1 174.1364 -10.47
175.1109 C12H15O+ 1 175.1117 -4.59
175.1455 C13H19+ 1 175.1481 -14.97
177.1262 C12H17O+ 1 177.1274 -6.78
179.1054 C11H15O2+ 1 179.1067 -6.91
185.1316 C14H17+ 1 185.1325 -4.47
186.1418 C14H18+ 1 186.1403 8.24
187.1497 C14H19+ 1 187.1481 8.24
189.1638 C14H21+ 1 189.1638 0.12
199.1468 C15H19+ 1 199.1481 -6.49
200.155 C15H20+ 1 200.156 -4.75
201.1629 C15H21+ 1 201.1638 -4.11
203.1047 C13H15O2+ 1 203.1067 -9.69
213.1628 C16H21+ 1 213.1638 -4.59
215.1788 C16H23+ 1 215.1794 -2.84
216.1813 C15[13]CH23+ 1 216.1833 -9.6
255.2095 C19H27+ 1 255.2107 -4.72
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
119.0853 664 223
121.1025 488 164
129.0685 412 138
131.0845 976 328
133.1003 1420 477
135.1162 612 205
143.0857 580 195
145.1002 1336 449
147.1155 1180 397
157.0986 500 168
159.1157 2480 834
160.1189 376 126
161.0947 2968 999
161.1313 1416 476
171.1152 504 169
173.1313 1584 533
174.1346 336 113
175.1109 800 269
175.1455 512 172
177.1262 300 100
179.1054 1648 554
185.1316 580 195
186.1418 408 137
187.1497 424 142
189.1638 508 170
199.1468 1348 453
200.155 364 122
201.1629 648 218
203.1047 932 313
213.1628 728 245
215.1788 1996 671
216.1813 476 160
255.2095 2420 814
//
