ACCESSION: MSBNK-Univ_Connecticut-CO000085
RECORD_TITLE: Boldenone_Undecylenate; 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$NAME: Boldenone_Undecylenate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₄O₃
CH$EXACT_MASS: 452.32905
CH$SMILES: [H]C(C(C([H])([H])[H])14)(C(C([H])(C([H])([H])C4([H])[H])2)([H])C(C([H])([H])C(=C([H])3)C2(C([H])([H])[H])C(=C(C(=O)3)[H])[H])([H])[H])C(C(C1(OC(C(C(C([H])([H])C([H])([H])C([H])([H])C(C(C(C([H])=C([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])([H])[H])([H])[H]
CH$IUPAC: InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24?,25-,26-,27-,29?,30?/m0/s1
CH$LINK: PUBCHEM CID:25702
CH$LINK: INCHIKEY AHMMSNQYOPMLSX-KEZAGTACSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 453.33699
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fu-9800000000-1aeca733acf699516953
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0546 1263.276 126
  57.0697 112.533 11
  67.0539 4000 400
  69.07 1258.8 126
  77.039 741.811 74
  79.0547 3279.756 328
  81.0701 4417.091 441
  83.0865 793.489 79
  85.0658 456.968 46
  91.055 1860.02 186
  93.0706 4514.751 451
  95.0476 172.655 17
  95.0861 872.431 87
  97.0658 147.08 15
  99.081 133.733 13
  103.0549 134.608 13
  105.0705 1338.149 134
  107.0863 2980.671 298
  109.0644 113.611 11
  109.1018 198.006 20
  115.0546 109.013 11
  117.0703 214.039 21
  119.0857 666.328 67
  121.0653 10000 999
  121.1119 102.543 10
  131.0862 150.031 15
  133.0622 127.65 13
  133.0965 302.543 30
  135.0737 293.184 29
  135.1172 2585.961 258
  145.0669 436.826 44
  145.1042 272.431 27
  147.0836 921.261 92
  147.1179 549.949 55
  149.1329 237.436 24
  155.0886 109.217 11
  158.0723 341.811 34
  159.0816 356.053 36
  161.0962 166.979 17
  171.0813 106.551 11
  173.0968 718.413 72
//