MassBank Record: MSBNK-Univ_Connecticut-CO000459
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
//