ACCESSION: MSBNK-Univ_Connecticut-CO000460
RECORD_TITLE: Testosterone_Propionate; 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$NAME: Testosterone_Propionate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: [H]C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21-,22-/m0/s1
CH$LINK: PUBCHEM CID:5701990
CH$LINK: INCHIKEY PDMMFKSKQVNJMI-PPRDLICTSA-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$FOCUSED_ION: PRECURSOR_M/Z 345.24308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4j-9600000000-005288c108093171e81f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.039 125.5 13
  55.0185 288.096 29
  55.0545 280.657 28
  57.0339 1040.534 104
  65.0383 137.686 14
  67.0539 1146.229 115
  69.0327 146.665 15
  69.0698 840.431 84
  77.0392 1024.885 102
  79.055 4940.995 494
  81.0702 3999.487 400
  83.0498 599.282 60
  91.0551 2575.68 257
  93.0704 1343.253 134
  94.0431 155.721 16
  95.0477 242.381 24
  95.0861 934.838 93
  97.0655 10000 999
  103.0552 168.753 17
  105.0704 2259.364 226
  107.0472 207.85 21
  107.0868 518.984 52
  109.0653 9984.607 997
  115.0538 195.895 20
  117.07 482.555 48
  119.0861 1044.638 104
  121.0645 283.992 28
  121.1024 101.796 10
  123.081 1251.154 125
  128.0631 292.458 29
  129.0718 482.812 48
  130.0787 130.657 13
  131.0864 540.277 54
  133.1013 406.362 41
  141.0709 245.408 25
  142.079 227.014 23
  143.0859 385.839 39
  145.1011 493.073 49
  147.1155 144.202 14
  153.0708 142.124 14
  155.0865 199.59 20
  157.1019 178.014 18
  159.1168 195.074 19
  167.085 156.131 16
  169.1024 207.26 21
  171.1193 108.209 11
  181.1038 100.257 10
  183.1165 106.054 11
//