ACCESSION: MSBNK-Univ_Connecticut-CO000084
RECORD_TITLE: Boldenone_Undecylenate; 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$NAME: Boldenone_Undecylenate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dr-5900000000-b36e87f5241eb4ee4e2c
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0542 763.516 76
  67.0541 3566.058 356
  69.07 1008.951 101
  77.0386 250.09 25
  79.0548 1933.405 193
  81.0703 4069.101 407
  83.086 1086.108 109
  85.0658 638.382 64
  91.0553 694.594 69
  93.0706 3805.943 380
  95.0861 721.625 72
  97.065 174.364 17
  97.1041 164.912 16
  99.0817 215.718 22
  105.0709 759.936 76
  107.0862 3465.807 346
  109.1017 278.912 28
  119.0856 482.277 48
  121.0654 10000 999
  121.1095 342.284 34
  133.0638 172.431 17
  133.1008 376.656 38
  135.0724 301.289 30
  135.1171 5896.885 589
  145.068 339.599 34
  145.1014 172.091 17
  147.0795 893.126 89
  147.0954 543.323 54
  147.119 976.549 98
  149.1332 1040.279 104
  158.0732 164.035 16
  159.0809 492.839 49
  161.091 165.181 17
  161.117 163.731 16
  161.1349 217.687 22
  173.0969 1482.993 148
  187.1121 233.262 23
//