ACCESSION: MSBNK-LCSB-LU139103
RECORD_TITLE: Testosterone propionate; LC-ESI-QFT; MS2; CE: 45; 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 10391
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10386
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 6512910.515625
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-7900000000-bb525f778146236b3bbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.88
53.0386 C4H5+ 1 53.0386 -0.5
55.0179 C3H3O+ 1 55.0178 0.6
55.0542 C4H7+ 1 55.0542 -0.04
57.0335 C3H5O+ 1 57.0335 -0.25
65.0387 C5H5+ 1 65.0386 1.39
67.0541 C5H7+ 1 67.0542 -1.16
69.0334 C4H5O+ 1 69.0335 -1.76
69.0698 C5H9+ 1 69.0699 -1.21
79.0542 C6H7+ 1 79.0542 -0.69
81.0698 C6H9+ 1 81.0699 -0.45
83.0491 C5H7O+ 1 83.0491 -0.61
83.0855 C6H11+ 1 83.0855 -0.71
91.0541 C7H7+ 1 91.0542 -0.99
93.0699 C7H9+ 1 93.0699 -0.02
95.0491 C6H7O+ 1 95.0491 -0.3
95.0855 C7H11+ 1 95.0855 -0.15
97.0648 C6H9O+ 1 97.0648 -0.25
105.0699 C8H9+ 1 105.0699 -0.22
107.049 C7H7O+ 1 107.0491 -1
107.0855 C8H11+ 1 107.0855 -0.29
109.0648 C7H9O+ 1 109.0648 -0.28
111.0804 C7H11O+ 1 111.0804 -0.54
117.0697 C9H9+ 1 117.0699 -1.31
119.0855 C9H11+ 1 119.0855 -0.33
121.0647 C8H9O+ 1 121.0648 -0.88
121.1011 C9H13+ 1 121.1012 -0.95
123.0804 C8H11O+ 1 123.0804 -0.61
129.0699 C10H9+ 1 129.0699 0.21
131.0854 C10H11+ 1 131.0855 -1.03
133.1011 C10H13+ 1 133.1012 -0.52
135.0802 C9H11O+ 1 135.0804 -1.87
135.1168 C10H15+ 1 135.1168 -0.35
137.0958 C9H13O+ 1 137.0961 -2.25
141.0698 C11H9+ 1 141.0699 -0.35
143.0855 C11H11+ 1 143.0855 -0.2
145.1011 C11H13+ 1 145.1012 -0.58
147.0802 C10H11O+ 1 147.0804 -1.41
147.1168 C11H15+ 1 147.1168 -0.43
149.0962 C10H13O+ 1 149.0961 0.9
149.1325 C11H17+ 1 149.1325 0.43
151.1113 C10H15O+ 1 151.1117 -2.91
155.0853 C12H11+ 1 155.0855 -1.15
157.1011 C12H13+ 1 157.1012 -0.41
159.1168 C12H15+ 1 159.1168 -0.36
161.0962 C11H13O+ 1 161.0961 0.78
161.1325 C12H17+ 1 161.1325 0.06
163.1117 C11H15O+ 1 163.1117 -0.32
163.1481 C12H19+ 1 163.1481 -0.37
169.1012 C13H13+ 1 169.1012 0.37
171.1168 C13H15+ 1 171.1168 -0.13
173.0962 C12H13O+ 1 173.0961 0.39
173.1325 C13H17+ 1 173.1325 -0.01
175.1116 C12H15O+ 1 175.1117 -1.06
175.1481 C13H19+ 1 175.1481 -0.33
177.1274 C12H17O+ 1 177.1274 -0.07
183.1169 C14H15+ 1 183.1168 0.14
185.1323 C14H17+ 1 185.1325 -0.73
187.1115 C13H15O+ 1 187.1117 -1.54
187.1481 C14H19+ 1 187.1481 -0.12
189.1272 C13H17O+ 1 189.1274 -0.75
189.1636 C14H21+ 1 189.1638 -0.72
191.1435 C13H19O+ 1 191.143 2.25
197.1326 C15H17+ 1 197.1325 0.57
199.1481 C15H19+ 1 199.1481 0
201.1267 C14H17O+ 1 201.1274 -3.4
201.1638 C15H21+ 1 201.1638 0.35
203.1426 C14H19O+ 1 203.143 -2.04
211.148 C16H19+ 1 211.1481 -0.57
213.1636 C16H21+ 1 213.1638 -0.87
215.1428 C15H19O+ 1 215.143 -1.26
225.1639 C17H21+ 1 225.1638 0.37
227.1795 C17H23+ 1 227.1794 0.42
229.1589 C16H21O+ 1 229.1587 1.04
229.195 C17H25+ 1 229.1951 -0.53
238.1714 C18H22+ 1 238.1716 -1
253.1949 C19H25+ 1 253.1951 -0.62
255.1734 C18H23O+ 1 255.1743 -3.59
271.2053 C19H27O+ 1 271.2056 -1.27
289.2161 C19H29O2+ 1 289.2162 -0.23
345.241 C22H33O3+ 1 345.2424 -4.25
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
53.0022 2508.4 1
53.0386 5355.3 2
55.0179 10077.8 4
55.0542 12431.7 5
57.0335 336161.5 155
65.0387 3283.3 1
67.0541 40514.8 18
69.0334 3104.5 1
69.0698 32207.8 14
79.0542 100262.4 46
81.0698 180065.4 83
83.0491 102929.7 47
83.0855 10608.7 4
91.0541 37560.4 17
93.0699 125932.8 58
95.0491 8542.3 3
95.0855 137109.8 63
97.0648 2154849.2 999
105.0699 102963.8 47
107.049 8541.7 3
107.0855 102453.6 47
109.0648 1798700.2 833
111.0804 8550.1 3
117.0697 14382 6
119.0855 103315.5 47
121.0647 35680.9 16
121.1011 69026.9 32
123.0804 175296.3 81
129.0699 13882 6
131.0854 48127.8 22
133.1011 88024.5 40
135.0802 11162.5 5
135.1168 39867 18
137.0958 7190.9 3
141.0698 6971.9 3
143.0855 39044.7 18
145.1011 93677.9 43
147.0802 10447.1 4
147.1168 101403.3 47
149.0962 24684.3 11
149.1325 24969 11
151.1113 2529.3 1
155.0853 23203.7 10
157.1011 49980.7 23
159.1168 79519.3 36
161.0962 11303.6 5
161.1325 52367 24
163.1117 30521.7 14
163.1481 31944 14
169.1012 23374 10
171.1168 64911.4 30
173.0962 3011.8 1
173.1325 50934.6 23
175.1116 19266.5 8
175.1481 138084.5 64
177.1274 37308.8 17
183.1169 31596.9 14
185.1323 33465.9 15
187.1115 2875.2 1
187.1481 44966.8 20
189.1272 10430.1 4
189.1636 20289 9
191.1435 3580.2 1
197.1326 60990.1 28
199.1481 18461.6 8
201.1267 5075.8 2
201.1638 21971.1 10
203.1426 3722.3 1
211.148 38448.4 17
213.1636 43378.2 20
215.1428 9304 4
225.1639 11682 5
227.1795 11962.8 5
229.1589 3315.6 1
229.195 6481.4 3
238.1714 3494.9 1
253.1949 98722.2 45
255.1734 7608.2 3
271.2053 36727.2 17
289.2161 32808.6 15
345.241 3354.8 1
//
