ACCESSION: MSBNK-Athens_Univ-AU280406
RECORD_TITLE: Androsterone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.754 min
AC$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 345.2424
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$SPLASH: splash10-0bta-0960000000-02e1981292b3b105a5b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0693 C4H9+ 1 57.0699 -9.69
119.0853 C9H11+ 1 119.0855 -1.92
121.1002 C9H13+ 1 121.1012 -8.24
131.0846 C10H11+ 1 131.0855 -7.31
133.1001 C10H13+ 1 133.1012 -8.3
135.1161 C10H15+ 1 135.1168 -5.29
143.0841 C11H11+ 1 143.0855 -9.9
145.0992 C11H13+ 1 145.1012 -13.46
147.1159 C11H15+ 1 147.1168 -6.38
159.1148 C12H15+ 1 159.1168 -12.68
161.0945 C11H13O+ 1 161.0961 -9.84
161.1303 C12H17+ 1 161.1325 -13.43
171.1157 C13H15+ 1 171.1168 -6.57
173.1318 C13H17+ 1 173.1325 -4.12
175.11 C12H15O+ 1 175.1117 -9.97
175.146 C13H19+ 1 175.1481 -12.2
177.1245 C12H17O+ 1 177.1274 -16.09
179.1075 C11H15O2+ 1 179.1067 4.45
185.1298 C14H17+ 1 185.1325 -14.57
189.1616 C14H21+ 1 189.1638 -11.37
199.1459 C15H19+ 1 199.1481 -11.17
200.1522 C14[13]CH19+ 1 200.152 0.83
201.1637 C15H21+ 1 201.1638 -0.22
203.1059 C13H15O2+ 1 203.1067 -3.79
203.1802 C15H23+ 1 203.1794 3.62
213.1636 C16H21+ 1 213.1638 -0.67
215.1779 C16H23+ 1 215.1794 -7.2
229.1911 C17H25+ 1 229.1951 -17.39
255.2097 C19H27+ 1 255.2107 -3.86
256.2116 C18[13]CH27+ 1 256.2146 -11.96
271.1683 C18H23O2+ 1 271.1693 -3.5
273.2221 C19H29O+ 1 273.2213 2.86
291.2317 C19H31O2+ 1 291.2319 -0.57
292.233 C18[13]CH31O2+ 1 292.2358 -9.33
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
57.0693 516 143
119.0853 528 146
121.1002 332 92
131.0846 508 140
133.1001 648 179
135.1161 612 169
143.0841 380 105
145.0992 1268 351
147.1159 1316 365
159.1148 2332 647
161.0945 3556 986
161.1303 1080 299
171.1157 384 106
173.1318 944 261
175.11 616 170
175.146 344 95
177.1245 412 114
179.1075 880 244
185.1298 1024 284
189.1616 348 96
199.1459 1180 327
200.1522 308 85
201.1637 980 271
203.1059 2180 604
203.1802 348 96
213.1636 560 155
215.1779 1628 451
229.1911 392 108
255.2097 3600 999
256.2116 840 233
271.1683 340 94
273.2221 1092 303
291.2317 1204 334
292.233 332 92
//
