ACCESSION: MSBNK-LCSB-LU139105
RECORD_TITLE: Testosterone propionate; LC-ESI-QFT; MS2; CE: 75; 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 10334
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10329
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 6045181.75
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-9500000000-41e83b8f5ea93a7145e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.95
53.0386 C4H5+ 1 53.0386 0.51
55.0179 C3H3O+ 1 55.0178 0.46
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 0.42
65.0385 C5H5+ 1 65.0386 -0.61
66.0464 C5H6+ 1 66.0464 -0.08
67.0542 C5H7+ 1 67.0542 -0.13
69.0335 C4H5O+ 1 69.0335 -0.21
69.0699 C5H9+ 1 69.0699 -0.33
77.0386 C6H5+ 1 77.0386 -0.23
79.0542 C6H7+ 1 79.0542 -0.01
81.0699 C6H9+ 1 81.0699 0.3
82.0415 C5H6O+ 1 82.0413 2.4
83.0491 C5H7O+ 1 83.0491 -0.24
91.0543 C7H7+ 1 91.0542 0.35
93.0699 C7H9+ 1 93.0699 0.47
94.0413 C6H6O+ 1 94.0413 0.25
95.0492 C6H7O+ 1 95.0491 0.67
95.0856 C7H11+ 1 95.0855 0.33
97.0648 C6H9O+ 1 97.0648 0.38
103.0542 C8H7+ 1 103.0542 -0.52
105.0699 C8H9+ 1 105.0699 0.5
107.049 C7H7O+ 1 107.0491 -1
107.0856 C8H11+ 1 107.0855 0.35
108.057 C7H8O+ 1 108.057 0.74
109.0648 C7H9O+ 1 109.0648 0.28
115.0541 C9H7+ 1 115.0542 -0.94
116.0621 C9H8+ 1 116.0621 0.74
117.0699 C9H9+ 1 117.0699 0.06
119.0856 C9H11+ 1 119.0855 0.31
121.0648 C8H9O+ 1 121.0648 0.45
121.1012 C9H13+ 1 121.1012 0.31
123.0804 C8H11O+ 1 123.0804 -0.05
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.27
130.0778 C10H10+ 1 130.0777 0.93
131.0856 C10H11+ 1 131.0855 0.48
133.1012 C10H13+ 1 133.1012 0.29
135.0803 C9H11O+ 1 135.0804 -0.97
135.1167 C10H15+ 1 135.1168 -0.8
141.0698 C11H9+ 1 141.0699 -0.35
142.0779 C11H10+ 1 142.0777 1.29
143.0857 C11H11+ 1 143.0855 1.4
144.0933 C11H12+ 1 144.0934 -0.39
145.0648 C10H9O+ 1 145.0648 -0.2
145.1012 C11H13+ 1 145.1012 0.26
147.0803 C10H11O+ 1 147.0804 -0.79
147.1168 C11H15+ 1 147.1168 -0.01
149.0961 C10H13O+ 1 149.0961 0.18
149.1323 C11H17+ 1 149.1325 -1.2
153.0704 C12H9+ 1 153.0699 3.68
154.0779 C12H10+ 1 154.0777 1.1
155.0856 C12H11+ 1 155.0855 0.72
156.0936 C12H12+ 1 156.0934 1.62
157.1013 C12H13+ 1 157.1012 0.56
159.1169 C12H15+ 1 159.1168 0.41
161.1326 C12H17+ 1 161.1325 0.63
163.1119 C11H15O+ 1 163.1117 1.18
167.0857 C13H11+ 1 167.0855 1.07
168.0935 C13H12+ 1 168.0934 0.9
169.1013 C13H13+ 1 169.1012 1
171.1168 C13H15+ 1 171.1168 0.04
173.1326 C13H17+ 1 173.1325 0.52
175.1486 C13H19+ 1 175.1481 2.89
181.101 C14H13+ 1 181.1012 -1.25
182.1089 C14H14+ 1 182.109 -0.38
183.1169 C14H15+ 1 183.1168 0.3
185.1323 C14H17+ 1 185.1325 -0.73
187.1485 C14H19+ 1 187.1481 2.25
195.1164 C15H15+ 1 195.1168 -2.06
197.1327 C15H17+ 1 197.1325 1.26
199.1483 C15H19+ 1 199.1481 0.76
209.1322 C16H17+ 1 209.1325 -1.44
211.1484 C16H19+ 1 211.1481 1.09
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
53.0022 12093.9 9
53.0386 35886.1 28
55.0179 49816.4 39
55.0542 43051.6 34
57.0335 161331.7 128
65.0385 19326.4 15
66.0464 3866 3
67.0542 140301.3 111
69.0335 10932.3 8
69.0699 98355.2 78
77.0386 6454.5 5
79.0542 483629.1 384
81.0699 422901 336
82.0415 4421.6 3
83.0491 71673.2 57
91.0543 219672.8 174
93.0699 155089.4 123
94.0413 11896.9 9
95.0492 71208 56
95.0856 102826 81
97.0648 1255119.5 999
103.0542 9099.3 7
105.0699 206521.2 164
107.049 14689.7 11
107.0856 66448.1 52
108.057 2542.7 2
109.0648 1094102.6 870
115.0541 3788.5 3
116.0621 3742.2 2
117.0699 40000.1 31
119.0856 114584.6 91
121.0648 24567.8 19
121.1012 17221 13
123.0804 112799.6 89
128.062 14274 11
129.0698 35659.7 28
130.0778 10159.5 8
131.0856 50595 40
133.1012 43375 34
135.0803 5301.6 4
135.1167 3884.1 3
141.0698 14037.1 11
142.0779 17909.7 14
143.0857 35373.9 28
144.0933 10759.4 8
145.0648 3133.2 2
145.1012 45815.8 36
147.0803 4265.9 3
147.1168 22482.9 17
149.0961 6938 5
149.1323 3378.5 2
153.0704 3496 2
154.0779 6861.8 5
155.0856 25479.1 20
156.0936 8177.9 6
157.1013 24156.1 19
159.1169 19883.2 15
161.1326 6332.2 5
163.1119 3673.2 2
167.0857 4807.9 3
168.0935 6154 4
169.1013 16698 13
171.1168 10510.7 8
173.1326 5540.7 4
175.1486 4262.4 3
181.101 5337.6 4
182.1089 6515.9 5
183.1169 12771.1 10
185.1323 6170 4
187.1485 3206.7 2
195.1164 2676.2 2
197.1327 6951.9 5
199.1483 2666.1 2
209.1322 2758.2 2
211.1484 5273 4
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