ACCESSION: MSBNK-Univ_Connecticut-CO000292
RECORD_TITLE: Nandrolone; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0570-1980000000-e03a1bc79e9f4e2d8260
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  79.0555 116.091 12
  81.0705 517.063 52
  83.0498 899.568 90
  91.055 120.14 12
  93.0707 422.786 42
  95.0863 572.354 57
  105.0706 281.749 28
  107.0487 486.285 49
  107.087 417.819 42
  109.0655 3211.663 321
  109.1082 118.413 12
  117.0711 119.87 12
  119.0862 322.624 32
  121.1017 528.078 53
  123.082 176.944 18
  131.0862 347.084 35
  133.1012 372.732 37
  135.0756 173.002 17
  135.1164 1143.629 114
  143.0859 447.894 45
  145.1013 1724.622 172
  147.0737 127.754 13
  147.1169 1128.51 113
  149.093 344.87 34
  149.1302 861.771 86
  157.1019 493.467 49
  159.117 457.127 46
  161.0993 859.611 86
  161.1366 297.786 30
  163.1124 914.687 91
  169.1014 253.456 25
  171.1174 422.624 42
  173.1326 235.529 24
  175.1252 806.695 81
  183.1174 738.121 74
  185.1333 1001.62 100
  187.1478 1230.022 123
  189.1275 107.559 11
  197.133 707.343 71
  199.1486 1588.013 159
  201.1286 487.473 49
  203.1431 653.888 65
  211.148 343.413 34
  213.164 456.317 46
  215.1623 282.181 28
  229.1805 223.92 22
  231.1736 523.434 52
  239.179 4085.853 408
  257.1891 5245.14 524
  275.1993 10000 999
//