MassBank Record: MSBNK-Univ_Connecticut-CO000457
ACCESSION: MSBNK-Univ_Connecticut-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
//