ACCESSION: MSBNK-UFZ-WANA2812237762PH
RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 4-Androsten-11beta-ol-3,17-dione
CH$NAME: 11beta-Hydroxyandrostenedione
CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₆O₃
CH$EXACT_MASS: 302.188194692
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
CH$LINK: CAS 382-44-5
CH$LINK: CHEBI 27967
CH$LINK: KEGG C05284
CH$LINK: LIPIDMAPS LMST02020066
CH$LINK: PUBCHEM CID:94141
CH$LINK: INCHIKEY WSCUHXPGYUMQEX-KCZNZURUSA-N
CH$LINK: CHEMSPIDER 84958
CH$LINK: COMPTOX DTXSID8040931

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.156 min

MS$FOCUSED_ION: BASE_PEAK 303.1956
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7055896.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-05fv-3900000000-07a0475a05dc86b853d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -1.94
  55.0541 C4H7+ 1 55.0542 -2.78
  67.0543 C5H7+ 1 67.0542 0.6
  69.0334 C4H5O+ 1 69.0335 -0.62
  69.0699 C5H9+ 1 69.0699 0.58
  77.0386 C6H5+ 1 77.0386 0.48
  79.0543 C6H7+ 1 79.0542 1.38
  81.07 C6H9+ 1 81.0699 1.85
  83.0492 C5H7O+ 1 83.0491 1.29
  91.0544 C7H7+ 1 91.0542 1.78
  93.0701 C7H9+ 1 93.0699 1.89
  95.0494 C6H7O+ 1 95.0491 2.88
  95.0857 C7H11+ 1 95.0855 2.23
  97.065 C6H9O+ 1 97.0648 2.25
  103.0546 C8H7+ 1 103.0542 3.77
  105.0701 C8H9+ 1 105.0699 1.95
  107.0493 C7H7O+ 1 107.0491 1.85
  107.0857 C8H11+ 1 107.0855 1.48
  109.065 C7H9O+ 1 109.0648 1.67
  109.1014 C8H13+ 1 109.1012 1.94
  115.0543 C9H7+ 1 115.0542 0.73
  117.0701 C9H9+ 1 117.0699 2.21
  119.0858 C9H11+ 1 119.0855 2.11
  121.065 C8H9O+ 1 121.0648 2.02
  121.1015 C9H13+ 1 121.1012 2.51
  123.0806 C8H11O+ 1 123.0804 1.54
  128.0625 C10H8+ 1 128.0621 3.49
  129.0701 C10H9+ 1 129.0699 2.04
  130.0777 C10H10+ 1 130.0777 -0.2
  131.0857 C10H11+ 1 131.0855 1.43
  133.0653 C9H9O+ 1 133.0648 3.78
  133.1014 C10H13+ 1 133.1012 1.99
  135.0807 C9H11O+ 1 135.0804 1.7
  135.1171 C10H15+ 1 135.1168 2.2
  141.0698 C11H9+ 1 141.0699 -0.53
  142.0779 C11H10+ 1 142.0777 1.18
  143.0857 C11H11+ 1 143.0855 1.38
  145.1014 C11H13+ 1 145.1012 1.88
  147.0807 C10H11O+ 1 147.0804 2.02
  147.1171 C11H15+ 1 147.1168 1.65
  148.0884 C10H12O+ 1 148.0883 0.76
  149.0963 C10H13O+ 1 149.0961 1.17
  154.0775 C12H10+ 1 154.0777 -1.26
  155.0858 C12H11+ 1 155.0855 1.5
  156.0937 C12H12+ 1 156.0934 2.07
  157.1015 C12H13+ 1 157.1012 2.24
  159.0807 C11H11O+ 1 159.0804 1.49
  159.1172 C12H15+ 1 159.1168 2.39
  161.0963 C11H13O+ 1 161.0961 1.47
  163.1121 C11H15O+ 1 163.1117 2.03
  167.0859 C13H11+ 1 167.0855 2.21
  168.0941 C13H12+ 1 168.0934 4.38
  169.1015 C13H13+ 1 169.1012 1.74
  171.0812 C12H11O+ 1 171.0804 4.46
  171.1172 C13H15+ 1 171.1168 2.44
  173.0961 C12H13O+ 1 173.0961 0.18
  173.1323 C13H17+ 1 173.1325 -1.28
  174.1044 C12H14O+ 1 174.1039 2.72
  175.1121 C12H15O+ 1 175.1117 2.18
  179.0858 C14H11+ 1 179.0855 1.57
  181.1015 C14H13+ 1 181.1012 1.56
  183.1172 C14H15+ 1 183.1168 1.8
  185.1327 C14H17+ 1 185.1325 1.46
  189.1277 C13H17O+ 1 189.1274 1.82
  193.1006 C15H13+ 1 193.1012 -2.91
  194.1095 C15H14+ 1 194.109 2.53
  195.1175 C15H15+ 1 195.1168 3.62
  197.0962 C14H13O+ 1 197.0961 0.31
  197.1325 C15H17+ 1 197.1325 0.19
  199.1109 C14H15O+ 1 199.1117 -4.35
  212.1192 C15H16O+ 1 212.1196 -1.62
  225.1645 C17H21+ 1 225.1638 3.4
  227.1441 C16H19O+ 1 227.143 4.83
  237.1278 C17H17O+ 1 237.1274 1.91
  252.1497 C18H20O+ 1 252.1509 -4.62
  267.174 C19H23O+ 1 267.1743 -1.18
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  55.0177 4488 90
  55.0541 2932.6 59
  67.0543 6861.5 138
  69.0334 1960.6 39
  69.0699 2906.8 58
  77.0386 2280.3 46
  79.0543 18235.2 368
  81.07 12192.6 246
  83.0492 10020.6 202
  91.0544 20288.2 409
  93.0701 27940.8 564
  95.0494 4218.8 85
  95.0857 12216.9 246
  97.065 49478.3 999
  103.0546 1553 31
  105.0701 40646.2 820
  107.0493 4176.1 84
  107.0857 18133.1 366
  109.065 21126.9 426
  109.1014 4593.7 92
  115.0543 1738.3 35
  117.0701 13957.5 281
  119.0858 22540.9 455
  121.065 42807.6 864
  121.1015 8149.7 164
  123.0806 31065.6 627
  128.0625 4262.6 86
  129.0701 8792.2 177
  130.0777 4832.2 97
  131.0857 15510.6 313
  133.0653 2158.6 43
  133.1014 10759 217
  135.0807 4536.6 91
  135.1171 2229.6 45
  141.0698 2671.9 53
  142.0779 3945.8 79
  143.0857 13457 271
  145.1014 23513.8 474
  147.0807 4884.1 98
  147.1171 4499.1 90
  148.0884 1988.4 40
  149.0963 1770.3 35
  154.0775 1219.9 24
  155.0858 6014.5 121
  156.0937 1403.8 28
  157.1015 7186.9 145
  159.0807 2690.1 54
  159.1172 5021.2 101
  161.0963 4576.4 92
  163.1121 8515 171
  167.0859 1394.8 28
  168.0941 1522.7 30
  169.1015 5728.4 115
  171.0812 1414.8 28
  171.1172 2845.6 57
  173.0961 2774.6 56
  173.1323 1124.8 22
  174.1044 1540.6 31
  175.1121 1586.4 32
  179.0858 1928.1 38
  181.1015 2892.4 58
  183.1172 4341.2 87
  185.1327 3005.5 60
  189.1277 1808.6 36
  193.1006 1670 33
  194.1095 1077.3 21
  195.1175 1483.2 29
  197.0962 2127.6 42
  197.1325 1640.2 33
  199.1109 1050 21
  212.1192 1083.4 21
  225.1645 1376 27
  227.1441 1282.4 25
  237.1278 2148 43
  252.1497 1511.2 30
  267.174 1039.7 20
//