ACCESSION: MSBNK-Univ_Connecticut-CO000082
RECORD_TITLE: Boldenone_Undecylenate; 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$NAME: Boldenone_Undecylenate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00ks-1920000000-5ad78ce2d9722bfff574
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  67.053 1422.204 142
  69.0688 125.315 13
  79.0537 139.529 14
  81.0697 1219.512 122
  83.0849 373.507 37
  85.0646 414.045 41
  93.0692 794.786 79
  95.0845 169.638 17
  99.0801 224.895 22
  107.0853 817.998 82
  109.1004 211.943 21
  121.0643 3716.569 371
  121.1057 392.431 39
  123.1163 137.931 14
  133.0646 267.788 27
  135.1157 10000 999
  147.0816 1390.244 139
  147.1177 575.442 57
  149.1316 4866.274 486
  159.0795 371.405 37
  161.0884 144.239 14
  161.1305 791.758 79
  167.142 656.939 66
  173.0953 1836.838 184
  179.1421 115.307 12
  187.1102 626.325 63
  213.1255 162.742 16
  269.1869 6512.195 651
  287.1982 1507.149 151
  435.3244 139.95 14
  453.3322 1367.536 137
//