ACCESSION: MSBNK-Athens_Univ-AU280404
RECORD_TITLE: Androsterone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.747 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$FOCUSED_ION: BASE_PEAK 345.2417
MS$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$SPLASH: splash10-08gj-0900000000-d32dd273b3c642a0609f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0673 C9H9+ 1 117.0699 -21.77
  119.0861 C9H11+ 1 119.0855 4.7
  121.1006 C9H13+ 1 121.1012 -4.65
  131.0844 C10H11+ 1 131.0855 -8.29
  133.1 C10H13+ 1 133.1012 -8.82
  135.115 C10H15+ 1 135.1168 -13.57
  137.0593 C8H9O2+ 1 137.0597 -3.05
  143.0844 C11H11+ 1 143.0855 -7.7
  145.0995 C11H13+ 1 145.1012 -11.82
  147.1152 C11H15+ 1 147.1168 -10.79
  157.0995 C12H13+ 1 157.1012 -10.44
  159.1153 C12H15+ 1 159.1168 -9.69
  161.0949 C11H13O+ 1 161.0961 -7.62
  161.1301 C12H17+ 1 161.1325 -14.87
  171.1144 C13H15+ 1 171.1168 -14.26
  173.1305 C13H17+ 1 173.1325 -11.27
  175.1102 C12H15O+ 1 175.1117 -8.76
  175.1475 C13H19+ 1 175.1481 -3.58
  179.105 C11H15O2+ 1 179.1067 -9.49
  185.1293 C14H17+ 1 185.1325 -17.25
  187.1494 C14H19+ 1 187.1481 7.06
  200.1533 C15H20+ 1 200.156 -13.48
  201.163 C15H21+ 1 201.1638 -3.98
  213.1662 C16H21+ 1 213.1638 11.28
  215.1777 C16H23+ 1 215.1794 -7.81
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  117.0673 432 176
  119.0861 644 262
  121.1006 380 155
  131.0844 796 324
  133.1 1328 541
  135.115 456 186
  137.0593 484 197
  143.0844 820 334
  145.0995 1336 545
  147.1152 888 362
  157.0995 696 284
  159.1153 1300 530
  161.0949 2448 999
  161.1301 600 244
  171.1144 640 261
  173.1305 984 401
  175.1102 420 171
  175.1475 312 127
  179.105 1084 442
  185.1293 440 179
  187.1494 308 125
  200.1533 304 124
  201.163 304 124
  213.1662 304 124
  215.1777 360 146
//