ACCESSION: MSBNK-Univ_Connecticut-CO000295
RECORD_TITLE: Nandrolone; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Nandrolone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₆O₂
CH$EXACT_MASS: 274.19328
CH$SMILES: [H]OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C([H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
CH$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$LINK: PUBCHEM CID:9904
CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N
CH$LINK: COMPTOX DTXSID7023350

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 275.20122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-057l-9500000000-ab3f2a34ef86ef591844
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  53.0388 315.337 32
  55.0181 344.172 34
  55.0542 1248.773 125
  57.0331 106.84 11
  65.0384 923.62 92
  66.0462 133.558 13
  67.0159 105.951 11
  67.0537 2768.098 277
  69.0324 286.38 29
  69.0701 218.926 22
  77.0386 4776.074 477
  78.0482 120.337 12
  79.0548 10000 999
  81.0704 6420.245 641
  83.0498 4634.969 463
  91.0547 9969.325 996
  92.0621 108.773 11
  93.0702 2989.571 299
  94.0417 396.933 40
  95.049 1778.221 178
  95.0877 904.908 90
  97.0645 274.724 27
  103.0544 889.877 89
  104.0625 246.012 25
  105.0704 4358.896 435
  107.0496 1565.337 156
  107.0879 543.252 54
  109.0652 5782.209 578
  115.0546 1528.221 153
  116.0625 576.687 58
  117.0705 1848.16 185
  118.0688 158.834 16
  119.0862 1270.859 127
  121.0641 104.172 10
  121.1025 103.252 10
  123.0806 144.969 14
  127.056 178.896 18
  128.0627 2026.994 202
  129.0699 1602.147 160
  130.0777 568.405 57
  131.0863 922.086 92
  132.0636 104.08 10
  133.063 259.693 26
  133.1035 191.166 19
  135.08 216.35 22
  141.0702 1088.65 109
  142.0788 606.748 61
  143.0857 606.442 61
  145.0625 285.521 29
  145.077 228.067 23
  145.104 327.607 33
  147.0819 154.479 15
  153.0704 396.012 40
  154.0798 194.141 19
  155.0859 544.479 54
  156.0949 147.209 15
  157.1013 170.859 17
  159.1161 108.926 11
  161.0981 126.81 13
  165.0711 127.393 13
  167.0858 286.38 29
  168.0933 120.153 12
  169.1019 168.19 17
//