ACCESSION: MSBNK-LCSB-LU139102
RECORD_TITLE: Testosterone propionate; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1391
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10401
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10399
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Testosterone propionate
CH$NAME: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.2351
CH$SMILES: CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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: CAS
57-85-2
CH$LINK: CHEBI
9466
CH$LINK: KEGG
D00959
CH$LINK: LIPIDMAPS
LMST02020076
CH$LINK: PUBCHEM
CID:5995
CH$LINK: INCHIKEY
PDMMFKSKQVNJMI-BLQWBTBKSA-N
CH$LINK: CHEMSPIDER
5774
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.836 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7224082.375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-052b-7931000000-59116cb629acf25e4811
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.72
55.0178 C3H3O+ 1 55.0178 -1.07
55.0543 C4H7+ 1 55.0542 1.14
57.0335 C3H5O+ 1 57.0335 -0.12
67.0542 C5H7+ 1 67.0542 -0.36
69.0698 C5H9+ 1 69.0699 -0.44
77.0386 C6H5+ 1 77.0386 -0.23
79.0541 C6H7+ 1 79.0542 -1.46
81.0699 C6H9+ 1 81.0699 0.11
83.0491 C5H7O+ 1 83.0491 -0.24
83.0856 C6H11+ 1 83.0855 0.39
91.0541 C7H7+ 1 91.0542 -0.91
93.0699 C7H9+ 1 93.0699 -0.19
95.0855 C7H11+ 1 95.0855 0.01
97.0648 C6H9O+ 1 97.0648 -0.01
105.0699 C8H9+ 1 105.0699 -0.22
107.0492 C7H7O+ 1 107.0491 0.36
107.0855 C8H11+ 1 107.0855 -0.22
109.0648 C7H9O+ 1 109.0648 -0.07
111.0804 C7H11O+ 1 111.0804 -0.13
117.0699 C9H9+ 1 117.0699 0.45
119.0855 C9H11+ 1 119.0855 0.06
121.0648 C8H9O+ 1 121.0648 0.32
121.1011 C9H13+ 1 121.1012 -0.51
123.0804 C8H11O+ 1 123.0804 -0.61
123.1167 C9H15+ 1 123.1168 -0.8
129.0698 C10H9+ 1 129.0699 -0.74
131.0856 C10H11+ 1 131.0855 0.36
133.1012 C10H13+ 1 133.1012 0.29
135.0805 C9H11O+ 1 135.0804 0.61
135.1168 C10H15+ 1 135.1168 -0.47
137.0962 C9H13O+ 1 137.0961 1.09
141.0705 C11H9+ 1 141.0699 4.41
143.0855 C11H11+ 1 143.0855 0.02
145.1011 C11H13+ 1 145.1012 -0.47
147.0807 C10H11O+ 1 147.0804 1.91
147.1168 C11H15+ 1 147.1168 -0.12
149.0961 C10H13O+ 1 149.0961 -0.12
149.1325 C11H17+ 1 149.1325 -0.08
151.1115 C10H15O+ 1 151.1117 -1.5
155.0856 C12H11+ 1 155.0855 0.53
157.1012 C12H13+ 1 157.1012 -0.12
159.1169 C12H15+ 1 159.1168 0.21
161.0957 C11H13O+ 1 161.0961 -2.35
161.1324 C12H17+ 1 161.1325 -0.6
163.1118 C11H15O+ 1 163.1117 0.15
163.148 C12H19+ 1 163.1481 -0.56
169.101 C13H13+ 1 169.1012 -1.16
171.1167 C13H15+ 1 171.1168 -0.49
173.1324 C13H17+ 1 173.1325 -0.28
175.1118 C12H15O+ 1 175.1117 0.33
175.1481 C13H19+ 1 175.1481 -0.16
177.1273 C12H17O+ 1 177.1274 -0.59
183.1167 C14H15+ 1 183.1168 -0.61
185.1324 C14H17+ 1 185.1325 -0.32
187.1116 C13H15O+ 1 187.1117 -0.81
187.1479 C14H19+ 1 187.1481 -1.01
189.1271 C13H17O+ 1 189.1274 -1.32
189.1637 C14H21+ 1 189.1638 -0.32
191.1431 C13H19O+ 1 191.143 0.26
197.1325 C15H17+ 1 197.1325 -0.05
199.148 C15H19+ 1 199.1481 -0.46
201.1277 C14H17O+ 1 201.1274 1.38
201.1637 C15H21+ 1 201.1638 -0.48
203.1435 C14H19O+ 1 203.143 2.09
211.1481 C16H19+ 1 211.1481 -0.14
213.1636 C16H21+ 1 213.1638 -0.8
215.1431 C15H19O+ 1 215.143 0.37
225.1635 C17H21+ 1 225.1638 -1.12
227.1793 C17H23+ 1 227.1794 -0.66
229.1588 C16H21O+ 1 229.1587 0.64
229.1947 C17H25+ 1 229.1951 -1.86
253.195 C19H25+ 1 253.1951 -0.32
255.1748 C18H23O+ 1 255.1743 1.61
271.2055 C19H27O+ 1 271.2056 -0.49
273.1856 C18H25O2+ 1 273.1849 2.49
289.2162 C19H29O2+ 1 289.2162 -0.12
309.2207 C22H29O+ 1 309.2213 -2.03
327.2321 C22H31O2+ 1 327.2319 0.85
345.2424 C22H33O3+ 1 345.2424 0.08
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
53.0386 2456.1 1
55.0178 3780.2 1
55.0543 2904.3 1
57.0335 275743.9 133
67.0542 10033.5 4
69.0698 8837 4
77.0386 2337.3 1
79.0541 27014.8 13
81.0699 69226.6 33
83.0491 96747.7 46
83.0856 9411.8 4
91.0541 5228.8 2
93.0699 49007.7 23
95.0855 92650.6 44
97.0648 2068725.1 999
105.0699 32443.3 15
107.0492 6967.4 3
107.0855 48036.6 23
109.0648 1251896 604
111.0804 5301.9 2
117.0699 4775.8 2
119.0855 31918.9 15
121.0648 30250.1 14
121.1011 72650.8 35
123.0804 102851.6 49
123.1167 13904.2 6
129.0698 5309.2 2
131.0856 29318.8 14
133.1012 40989.1 19
135.0805 12513 6
135.1168 42890.3 20
137.0962 10468.3 5
141.0705 2734.5 1
143.0855 25209.2 12
145.1011 82435.8 39
147.0807 9259.1 4
147.1168 87820.5 42
149.0961 20391.3 9
149.1325 43933.9 21
151.1115 2919.9 1
155.0856 7047 3
157.1012 48762.1 23
159.1169 79352.1 38
161.0957 12669.8 6
161.1324 72983.9 35
163.1118 40004.6 19
163.148 67274.4 32
169.101 10901.2 5
171.1167 86327.1 41
173.1324 67153.9 32
175.1118 20765.6 10
175.1481 244413.1 118
177.1273 47382 22
183.1167 27710.3 13
185.1324 38686.6 18
187.1116 5796.5 2
187.1479 66215.9 31
189.1271 19625.3 9
189.1637 83009.4 40
191.1431 5628.2 2
197.1325 66769.4 32
199.148 14086.7 6
201.1277 10513.9 5
201.1637 42156.8 20
203.1435 7346.9 3
211.1481 52266.9 25
213.1636 56656.4 27
215.1431 19408.6 9
225.1635 31234.6 15
227.1793 24208.6 11
229.1588 6665.5 3
229.1947 13824 6
253.195 443213.2 214
255.1748 23658 11
271.2055 421362.4 203
273.1856 5961 2
289.2162 239736.1 115
309.2207 5491.2 2
327.2321 4347.5 2
345.2424 548083.8 264
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