ACCESSION: MSBNK-Antwerp_Univ-METOX_N100406_FB57
RECORD_TITLE: Nandrolone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1004

CH$NAME: Nandrolone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₂₆O₂
CH$EXACT_MASS: 274.1933
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34
CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
CH$LINK: CAS 434-22-0
CH$LINK: CHEBI 7466
CH$LINK: KEGG C07254
CH$LINK: LIPIDMAPS LMST02010044
CH$LINK: PUBCHEM CID:9904
CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N
CH$LINK: CHEMSPIDER 9520

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1638
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 275.2016
MS$FOCUSED_ION: PRECURSOR_M/Z 275.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 200214
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 3.5.2.1

PK$SPLASH: splash10-0a7l-9800000000-0c049cf7a21d5e35525b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0508 C4H7O+ 1 71.0491 22.77
  74.0735 C4H10O+ 1 74.0726 11.69
  77.0388 C6H5+ 1 77.0386 2.96
  79.0545 C6H7+ 1 79.0542 3.72
  81.0703 C6H9+ 1 81.0699 5.26
  83.0487 C5H7O+ 1 83.0491 -5.44
  91.0541 C7H7+ 1 91.0542 -0.89
  93.0702 C7H9+ 1 93.0699 3.45
  94.0772 C7H10+ 1 94.0777 -4.98
  95.0848 C7H11+ 1 95.0855 -7.28
  97.0645 C6H9O+ 1 97.0648 -3.31
  103.055 C8H7+ 1 103.0542 7.83
  105.0699 C8H9+ 1 105.0699 0.46
  107.0487 C7H7O+ 1 107.0491 -3.9
  107.0854 C8H11+ 1 107.0855 -1.57
  109.0646 C7H9O+ 1 109.0648 -1.85
  115.0546 C9H7+ 1 115.0542 3.63
  117.0706 C9H9+ 1 117.0699 6.27
  119.0855 C9H11+ 1 119.0855 -0.37
  121.0626 C8H9O+ 1 121.0648 -17.86
  121.1003 C9H13+ 1 121.1012 -6.97
  123.08 C8H11O+ 1 123.0804 -3.76
  128.0621 C10H8+ 1 128.0621 0.36
  129.0695 C10H9+ 1 129.0699 -2.99
  130.0766 C10H10+ 1 130.0777 -8.62
  131.0853 C10H11+ 1 131.0855 -1.98
  132.0935 C10H12+ 1 132.0934 1.42
  133.0984 C10H13+ 1 133.1012 -20.91
  134.0732 C9H10O+ 1 134.0726 4.31
  135.0805 C9H11O+ 1 135.0804 0.08
  141.0701 C11H9+ 1 141.0699 1.84
  142.0753 C11H10+ 1 142.0777 -16.75
  143.0864 C11H11+ 1 143.0855 6.34
  144.0961 C11H12+ 1 144.0934 19.16
  145.1012 C11H13+ 1 145.1012 0.33
  146.07 C10H10O+ 1 146.0726 -17.72
  147.1159 C11H15+ 1 147.1168 -6.61
  149.095 C10H13O+ 1 149.0961 -7.42
  149.1305 C11H17+ 1 149.1325 -13.37
  154.0778 C12H10+ 1 154.0777 0.78
  155.086 C12H11+ 1 155.0855 3.14
  156.0944 C12H12+ 1 156.0934 6.89
  157.1008 C12H13+ 1 157.1012 -2.09
  159.1183 C12H15+ 1 159.1168 9.25
  161.0944 C11H13O+ 1 161.0961 -10.21
  161.1344 C12H17+ 1 161.1325 12.19
  168.0932 C13H12+ 1 168.0934 -0.88
  169.1008 C13H13+ 1 169.1012 -2.01
  170.1077 C13H14+ 1 170.109 -7.75
  172.087 C12H12O+ 1 172.0883 -7.17
  173.0972 C12H13O+ 1 173.0961 6.4
  175.1135 C12H15O+ 1 175.1117 9.83
  175.1484 C13H19+ 1 175.1481 1.76
  177.1272 C12H17O+ 1 177.1274 -0.9
  181.0994 C14H13+ 1 181.1012 -9.88
  183.1164 C14H15+ 1 183.1168 -2.3
  185.1295 C14H17+ 1 185.1325 -15.91
  187.1506 C14H19+ 1 187.1481 13.19
  198.1415 C15H18+ 1 198.1403 6.1
  199.1472 C15H19+ 1 199.1481 -4.5
  201.126 C14H17O+ 1 201.1274 -6.86
  214.1303 C15H18O+ 1 214.1352 -22.87
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  71.0508 82.9 11
  74.0735 41 5
  77.0388 4035.5 550
  79.0545 4670.5 637
  81.0703 5698.1 777
  83.0487 2962.9 404
  91.0541 5331.8 727
  93.0702 2732 372
  94.0772 136.1 18
  95.0848 1274.9 174
  97.0645 266.6 36
  103.055 437.4 59
  105.0699 1959.6 267
  107.0487 1547.8 211
  107.0854 575.8 78
  109.0646 7318.6 999
  115.0546 392.3 53
  117.0706 1005.8 137
  119.0855 1330.9 181
  121.0626 52.5 7
  121.1003 215.2 29
  123.08 411.1 56
  128.0621 376.8 51
  129.0695 1390 189
  130.0766 524.1 71
  131.0853 985.4 134
  132.0935 234 31
  133.0984 100.6 13
  134.0732 290.5 39
  135.0805 111 15
  141.0701 400.4 54
  142.0753 261.8 35
  143.0864 1318.2 179
  144.0961 53.9 7
  145.1012 619.3 84
  146.07 217.6 29
  147.1159 155.8 21
  149.095 162.9 22
  149.1305 163.4 22
  154.0778 52 7
  155.086 372.6 50
  156.0944 41.7 5
  157.1008 213.9 29
  159.1183 229.6 31
  161.0944 171.9 23
  161.1344 272.3 37
  168.0932 219.8 30
  169.1008 228.7 31
  170.1077 355.9 48
  172.087 92.2 12
  173.0972 70.4 9
  175.1135 105.3 14
  175.1484 122.9 16
  177.1272 61.6 8
  181.0994 54.1 7
  183.1164 124.9 17
  185.1295 190.8 26
  187.1506 69.7 9
  198.1415 104.6 14
  199.1472 45.1 6
  201.126 183.6 25
  214.1303 77.1 10
//