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MassBank Record: CO000458

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

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

ACCESSION: CO000458
RECORD_TITLE: Testosterone_Propionate; 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$NAME: Testosterone_Propionate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4j-5910000000-7538931082d49863a6de
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  57.0332 892.067 89
  67.0533 129.136 13
  69.0697 144.854 14
  79.0542 603.804 60
  81.0701 865.969 87
  83.0491 375.995 38
  91.0544 279.416 28
  93.0699 685.638 68
  95.0851 607.933 61
  97.0649 9472.132 946
  105.07 685.344 68
  107.0854 565.173 56
  109.0646 10000 999
  109.1037 148.924 15
  117.0697 115.408 12
  119.0859 758.921 76
  121.0645 230.905 23
  121.1012 396.786 40
  123.0804 1065.173 106
  129.0705 112.887 11
  131.0856 322.471 32
  133.1015 583.014 58
  135.1172 228.694 23
  143.0844 285.462 29
  145.1004 675.759 68
  147.1163 770.422 77
  149.0955 132.852 13
  149.1333 219.109 22
  155.0843 153.052 15
  157.1021 409.024 41
  159.1165 616.485 62
  161.1325 444.559 44
  163.1102 230.905 23
  163.1473 206.134 21
  169.1015 177.381 18
  171.1163 440.725 44
  173.1325 403.421 40
  175.1481 1001.327 100
  177.1267 242.701 24
  183.1168 277.057 28
  185.132 275.73 28
  187.1474 375.405 38
  189.1254 104.689 10
  189.1633 153.495 15
  197.1329 433.206 43
  199.1481 139.561 14
  201.1627 206.871 21
  211.1479 350.339 35
  213.1627 372.457 37
  225.1626 163.521 16
  227.1798 120.215 12
  253.1939 804.335 80
  271.2038 400.029 40
  289.2128 240.195 24
//

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