ACCESSION: MSBNK-LCSB-LU139104
RECORD_TITLE: Testosterone propionate; LC-ESI-QFT; MS2; CE: 60; 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 10348
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10343
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6323361.25
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: splash10-0a4j-9800000000-f73bc9b8c2bd83c198d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.17
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 0.39
55.0543 C4H7+ 1 55.0542 0.44
57.0335 C3H5O+ 1 57.0335 0.62
65.0386 C5H5+ 1 65.0386 0.8
67.0542 C5H7+ 1 67.0542 -0.02
69.0334 C4H5O+ 1 69.0335 -0.65
69.0699 C5H9+ 1 69.0699 0
77.0386 C6H5+ 1 77.0386 -0.13
79.0542 C6H7+ 1 79.0542 0.18
81.0699 C6H9+ 1 81.0699 0.58
83.0492 C5H7O+ 1 83.0491 0.49
83.0856 C6H11+ 1 83.0855 0.57
91.0543 C7H7+ 1 91.0542 0.44
93.07 C7H9+ 1 93.0699 0.88
94.0415 C6H6O+ 1 94.0413 1.63
95.0492 C6H7O+ 1 95.0491 0.59
95.0856 C7H11+ 1 95.0855 0.66
97.0649 C6H9O+ 1 97.0648 0.78
105.07 C8H9+ 1 105.0699 0.86
107.0492 C7H7O+ 1 107.0491 0.36
107.0856 C8H11+ 1 107.0855 0.78
108.057 C7H8O+ 1 108.057 0.6
109.0649 C7H9O+ 1 109.0648 0.63
111.0806 C7H11O+ 1 111.0804 1.38
117.0699 C9H9+ 1 117.0699 0.45
119.0856 C9H11+ 1 119.0855 0.63
121.0648 C8H9O+ 1 121.0648 0.07
121.1012 C9H13+ 1 121.1012 -0.06
123.0805 C8H11O+ 1 123.0804 0.32
128.0622 C10H8+ 1 128.0621 1.38
129.0699 C10H9+ 1 129.0699 0.56
130.0781 C10H10+ 1 130.0777 3.04
131.0856 C10H11+ 1 131.0855 0.25
133.1012 C10H13+ 1 133.1012 0.52
135.0805 C9H11O+ 1 135.0804 0.73
135.1168 C10H15+ 1 135.1168 -0.13
137.0962 C9H13O+ 1 137.0961 0.87
141.07 C11H9+ 1 141.0699 0.74
142.0779 C11H10+ 1 142.0777 1.61
143.0856 C11H11+ 1 143.0855 0.55
144.0935 C11H12+ 1 144.0934 1.09
145.1013 C11H13+ 1 145.1012 0.68
147.0804 C10H11O+ 1 147.0804 -0.37
147.1168 C11H15+ 1 147.1168 0.09
149.0962 C10H13O+ 1 149.0961 0.9
149.1327 C11H17+ 1 149.1325 1.25
155.0855 C12H11+ 1 155.0855 -0.36
156.0933 C12H12+ 1 156.0934 -0.63
157.1012 C12H13+ 1 157.1012 0.37
159.1168 C12H15+ 1 159.1168 0.12
161.0964 C11H13O+ 1 161.0961 1.63
161.1325 C12H17+ 1 161.1325 0.06
163.1119 C11H15O+ 1 163.1117 0.8
163.1482 C12H19+ 1 163.1481 0.75
167.0856 C13H11+ 1 167.0855 0.52
168.0932 C13H12+ 1 168.0934 -1.01
169.1012 C13H13+ 1 169.1012 -0.08
171.117 C13H15+ 1 171.1168 1.11
173.0965 C12H13O+ 1 173.0961 2.33
173.133 C13H17+ 1 173.1325 2.9
175.1118 C12H15O+ 1 175.1117 0.59
175.1483 C13H19+ 1 175.1481 1.24
177.1276 C12H17O+ 1 177.1274 1.39
181.1017 C14H13+ 1 181.1012 3.05
182.1091 C14H14+ 1 182.109 0.54
183.117 C14H15+ 1 183.1168 1.05
185.1327 C14H17+ 1 185.1325 1.33
187.1483 C14H19+ 1 187.1481 0.94
189.1277 C13H17O+ 1 189.1274 1.5
195.1173 C15H15+ 1 195.1168 2.48
197.1326 C15H17+ 1 197.1325 0.8
199.1483 C15H19+ 1 199.1481 1.07
201.1638 C15H21+ 1 201.1638 0.05
209.1322 C16H17+ 1 209.1325 -1.14
211.1479 C16H19+ 1 211.1481 -1.01
213.1638 C16H21+ 1 213.1638 0.28
215.143 C15H19O+ 1 215.143 -0.13
225.1637 C17H21+ 1 225.1638 -0.18
238.1724 C18H22+ 1 238.1716 3.55
253.1954 C19H25+ 1 253.1951 1.13
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
53.0023 4894.1 2
53.0386 14803.3 7
55.0179 33447.5 17
55.0543 30780.8 16
57.0335 261811.3 139
65.0386 7912.9 4
67.0542 94587.7 50
69.0334 10998.7 5
69.0699 68232.1 36
77.0386 5539.6 2
79.0542 294676.7 157
81.0699 328516.7 175
83.0492 95525.3 50
83.0856 7576.3 4
91.0543 129461.6 69
93.07 184673 98
94.0415 5553.1 2
95.0492 31027.2 16
95.0856 142696.8 76
97.0649 1871362.8 999
105.07 178063.7 95
107.0492 16013.2 8
107.0856 109557.2 58
108.057 3121.4 1
109.0649 1706412.1 910
111.0806 6678.5 3
117.0699 25236.3 13
119.0856 139469.8 74
121.0648 32253 17
121.1012 37886 20
123.0805 172909.8 92
128.0622 4288.2 2
129.0699 23640.7 12
130.0781 2609.3 1
131.0856 70097 37
133.1012 91129.5 48
135.0805 7748.4 4
135.1168 18695.9 9
137.0962 5637 3
141.07 8199.3 4
142.0779 13061.1 6
143.0856 41736 22
144.0935 7945.8 4
145.1013 77138.2 41
147.0804 9639.7 5
147.1168 60987.2 32
149.0962 13176.8 7
149.1327 14095.5 7
155.0855 23381.2 12
156.0933 5440.4 2
157.1012 44342.8 23
159.1168 51956.2 27
161.0964 5551.9 2
161.1325 25232.8 13
163.1119 16059.2 8
163.1482 8244.6 4
167.0856 3298.1 1
168.0932 3228 1
169.1012 23328.6 12
171.117 35804.4 19
173.0965 3572.5 1
173.133 18346.4 9
175.1118 6191.4 3
175.1483 33830.7 18
177.1276 10055.5 5
181.1017 3295.7 1
182.1091 6454.6 3
183.117 25582.3 13
185.1327 18158.3 9
187.1483 18947 10
189.1277 4476.1 2
195.1173 3437.6 1
197.1326 26250.9 14
199.1483 7380.6 3
201.1638 6117 3
209.1322 2531 1
211.1479 15516.5 8
213.1638 14930.9 7
215.143 3557.7 1
225.1637 6145.1 3
238.1724 2874 1
253.1954 9376.5 5
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