ACCESSION: MSBNK-Univ_Connecticut-CO000294
RECORD_TITLE: Nandrolone; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a5c-7900000000-71f3c599cf3161ab0eb7
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  55.018 187.677 19
  55.0541 639.417 64
  57.0338 129.401 13
  65.0379 201.477 20
  67.0538 1812.222 181
  69.0697 305.747 31
  77.0391 1226.224 122
  79.0546 5275.192 527
  81.0705 5167.948 516
  83.0497 4368.677 436
  91.0548 5240.793 524
  93.0703 3652.367 365
  94.0422 160.704 16
  95.0477 489.073 49
  95.0862 1531.161 153
  97.0649 349.049 35
  103.0548 264.265 26
  105.0706 4097.531 409
  107.0491 1745.042 174
  107.0865 1367.463 137
  109.0652 10000 999
  111.08 207.204 21
  115.0543 468.231 47
  116.0606 185.229 19
  117.0705 1681.505 168
  119.0861 1974.302 197
  121.061 101.416 10
  121.1018 475.718 48
  123.0809 386.483 39
  128.0628 871.712 87
  129.0699 1355.322 135
  130.0779 494.739 49
  131.0858 1372.926 137
  133.0601 144.233 14
  133.1001 744.233 74
  135.0811 638.81 64
  135.1192 114.67 11
  141.071 538.851 54
  142.0784 575.678 58
  143.0866 1139.417 114
  144.0932 161.068 16
  145.1006 1534.399 153
  147.0751 145.771 15
  147.1154 439.498 44
  149.0965 317.685 32
  153.0703 122.703 12
  154.0767 155.362 16
  155.087 602.792 60
  156.0941 188.547 19
  157.1014 581.546 58
  159.1158 420.478 42
  161.098 395.386 39
  167.085 127.337 13
  168.0943 179.786 18
  169.1017 433.023 43
  171.1174 252.934 25
  175.1107 109.45 11
  183.1179 214.893 21
  185.1318 199.676 20
  188.1199 119.142 12
  197.133 111.534 11
//