ACCESSION: MSBNK-Univ_Connecticut-CO000459
RECORD_TITLE: Testosterone_Propionate; 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$NAME: Testosterone_Propionate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 345.24308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4j-8900000000-36807458454ae7f2b456
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.033 860.028 86
  67.0537 448.004 45
  69.0697 363.579 36
  77.0388 214.928 21
  79.0545 1811.583 181
  81.0701 1869.97 187
  83.0491 437.589 44
  91.0548 967.493 97
  93.0704 1033.928 103
  95.0854 711.535 71
  97.0651 8791.226 878
  105.0702 1247.436 125
  107.0858 629.004 63
  109.0647 10000 999
  117.0706 262.743 26
  119.0857 912.104 91
  121.0638 182.579 18
  121.1019 246.015 25
  123.0802 1158.908 116
  129.0698 220.609 22
  131.0862 460.628 46
  133.1008 542.212 54
  135.1169 109.042 11
  142.0773 110.952 11
  143.0863 309.61 31
  145.1009 511.914 51
  147.1163 346.694 35
  149.0955 101.278 10
  155.0853 163.484 16
  157.1009 259.902 26
  159.1165 350.639 35
  161.1299 161.433 16
  169.1013 186.05 19
  171.1161 197.254 20
  173.1319 130.251 13
  175.1467 169.007 17
  183.1163 155.515 16
  185.1319 108.269 11
  197.1312 144.453 14
//