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MassBank Record: CO000457

Testosterone_Propionate; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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

ACCESSION: CO000457
RECORD_TITLE: Testosterone_Propionate; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0002-5975000000-99d8fb35e5f742067974
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  57.0335 612.121 61
  81.07 226.829 23
  83.0494 286.475 29
  93.0707 168.958 17
  95.086 353.585 35
  97.0652 7072.432 707
  105.07 151.072 15
  107.0858 223.134 22
  109.0654 4934.959 493
  119.0857 155.285 16
  121.0618 132.594 13
  121.1008 396.6 40
  123.0813 512.565 51
  131.0857 140.946 14
  133.1006 211.382 21
  135.1162 239.763 24
  143.0855 160.31 16
  145.1015 441.759 44
  147.1159 445.898 45
  149.132 269.845 27
  157.1014 285.292 29
  159.1169 439.246 44
  161.1319 428.234 43
  163.1065 145.307 15
  163.1448 535.477 53
  171.1169 548.115 55
  173.1322 424.686 42
  175.1481 1611.234 161
  177.1285 318.404 32
  183.1186 194.9 19
  185.1324 246.637 25
  187.1484 443.385 44
  189.1618 709.608 71
  197.1329 430.82 43
  199.1466 118.921 12
  201.1607 274.575 27
  211.1489 343.459 34
  213.164 333.777 33
  215.1444 141.611 14
  225.1628 263.267 26
  227.1787 154.767 15
  229.1833 150.776 15
  243.2052 179.231 18
  253.1946 3834.442 383
  255.1725 234.959 23
  271.2048 4498.152 449
  289.2154 2219.512 222
  345.2424 10000 999
//

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