MassBank Record: MSBNK-Univ_Connecticut-CO000458
ACCESSION: MSBNK-Univ_Connecticut-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
//