ACCESSION: MSBNK-Univ_Connecticut-CO000293
RECORD_TITLE: Nandrolone; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-2900000000-e8dd93d5cf0dff8b90e4
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  55.0537 182.13 18
  67.0537 676.389 68
  69.0697 231.094 23
  77.0392 193.216 19
  79.0547 1488.716 149
  81.07 2235.713 223
  83.0496 3031.543 303
  85.0654 118.992 12
  91.0549 1487.396 149
  93.0702 2512.868 251
  95.0495 164.445 16
  95.086 1487.396 149
  97.0646 311.469 31
  105.0704 2098.456 210
  107.0491 1178.039 118
  107.0857 1644.45 164
  109.0649 10000 999
  109.1026 430.777 43
  111.0793 191.237 19
  117.0703 729.312 73
  119.0859 1699.881 170
  121.063 135.806 14
  121.1014 887.818 89
  123.0802 509.964 51
  128.0626 162.597 16
  129.0703 627.161 63
  130.0768 108.051 11
  131.0857 1167.876 117
  133.0636 203.907 20
  133.1006 1179.095 118
  135.0801 767.982 77
  135.1168 1017.421 102
  141.0702 284.149 28
  142.0784 128.56 13
  143.0853 1346.179 134
  145.1009 2564.339 256
  147.0788 339.976 34
  147.1169 1479.477 148
  149.0962 740.795 74
  149.1335 429.722 43
  155.0865 381.153 38
  157.1013 935.331 93
  159.1176 677.313 68
  161.0964 920.285 92
  161.1331 615.679 62
  163.1115 702.653 70
  169.101 452.686 45
  171.1173 706.48 71
  173.1324 370.595 37
  175.1121 441.468 44
  183.1177 735.515 73
  185.1329 1031.807 103
  187.1483 989.838 99
  188.1192 123.769 12
  197.1325 674.145 67
  199.1488 873.301 87
  201.1277 483.965 48
  203.1429 174.079 17
  211.1475 256.83 26
  213.1643 366.108 37
  231.1736 327.966 33
  239.1789 689.587 69
  257.1892 507.325 51
  275.2008 149.399 15
//