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MassBank Record: CO000083

Boldenone_Undecylenate; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000083
RECORD_TITLE: Boldenone_Undecylenate; 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$NAME: Boldenone_Undecylenate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00ds-3900000000-d65379f59f457bea8985
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0538 222.222 22
  67.054 2877.014 287
  69.0694 546.056 55
  79.0549 824.597 82
  81.0703 2987.277 298
  83.0859 979.304 98
  85.0655 716.37 72
  91.0557 207.634 21
  93.0703 2354.538 235
  95.0862 557.082 56
  97.0663 167.837 17
  97.1017 178.626 18
  99.0809 343.681 34
  105.0709 326.548 33
  107.086 2681.934 268
  109.1025 329.601 33
  119.0866 168.176 17
  121.065 8022.053 801
  121.1026 829.517 83
  123.1179 131.908 13
  133.065 285.327 29
  133.1012 253.435 25
  135.0789 534.351 53
  135.1172 10000 999
  145.0644 124.784 12
  147.0803 1429.347 143
  147.1171 1551.484 155
  149.133 2955.047 295
  159.0806 504.665 50
  161.0941 290.585 29
  161.1326 796.268 80
  167.1452 108.787 11
  173.0963 2193.384 219
  179.1433 142.426 14
  187.112 561.154 56
  199.1107 105.072 10
  213.1287 165.852 17
  269.1887 519.593 52
//

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