ACCESSION: MSBNK-LCSB-LU139106
RECORD_TITLE: Testosterone propionate; LC-ESI-QFT; MS2; CE: 90; 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 10301
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10299
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5217695.484375
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: splash10-0a6s-9300000000-0d158ea3ff749b16f338
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.17
53.0386 C4H5+ 1 53.0386 0.72
55.0179 C3H3O+ 1 55.0178 0.67
55.0543 C4H7+ 1 55.0542 0.65
57.0335 C3H5O+ 1 57.0335 0.62
65.0386 C5H5+ 1 65.0386 0.1
66.0464 C5H6+ 1 66.0464 0.73
67.0542 C5H7+ 1 67.0542 0.32
69.0335 C4H5O+ 1 69.0335 -0.43
69.0699 C5H9+ 1 69.0699 0.12
77.0385 C6H5+ 1 77.0386 -0.53
79.0542 C6H7+ 1 79.0542 0.28
81.0699 C6H9+ 1 81.0699 0.68
82.0414 C5H6O+ 1 82.0413 1.47
83.0491 C5H7O+ 1 83.0491 -0.06
91.0543 C7H7+ 1 91.0542 0.69
93.0699 C7H9+ 1 93.0699 0.71
94.0414 C6H6O+ 1 94.0413 0.41
95.0492 C6H7O+ 1 95.0491 0.51
95.0856 C7H11+ 1 95.0855 0.41
97.0649 C6H9O+ 1 97.0648 0.78
103.0542 C8H7+ 1 103.0542 -0.15
105.0699 C8H9+ 1 105.0699 0.57
107.0492 C7H7O+ 1 107.0491 0.5
107.0857 C8H11+ 1 107.0855 1.42
108.0569 C7H8O+ 1 108.057 -0.95
109.0649 C7H9O+ 1 109.0648 0.7
115.0542 C9H7+ 1 115.0542 -0.41
116.0621 C9H8+ 1 116.0621 0.74
117.0699 C9H9+ 1 117.0699 0.32
119.0856 C9H11+ 1 119.0855 0.57
121.0649 C8H9O+ 1 121.0648 0.76
121.1013 C9H13+ 1 121.1012 0.63
123.0805 C8H11O+ 1 123.0804 0.26
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.33
130.0778 C10H10+ 1 130.0777 0.46
131.0855 C10H11+ 1 131.0855 0.13
133.1013 C10H13+ 1 133.1012 1.09
141.0698 C11H9+ 1 141.0699 -0.45
142.0778 C11H10+ 1 142.0777 0.75
143.0856 C11H11+ 1 143.0855 0.34
144.0933 C11H12+ 1 144.0934 -0.07
145.0649 C10H9O+ 1 145.0648 0.95
145.1012 C11H13+ 1 145.1012 0.47
147.1171 C11H15+ 1 147.1168 1.85
153.0701 C12H9+ 1 153.0699 1.59
154.0779 C12H10+ 1 154.0777 1
155.0856 C12H11+ 1 155.0855 0.23
156.0936 C12H12+ 1 156.0934 1.33
157.1016 C12H13+ 1 157.1012 2.5
159.1168 C12H15+ 1 159.1168 0.02
167.0855 C13H11+ 1 167.0855 -0.03
168.0936 C13H12+ 1 168.0934 1.26
169.1015 C13H13+ 1 169.1012 2.18
171.1168 C13H15+ 1 171.1168 -0.05
181.1012 C14H13+ 1 181.1012 0.1
183.1171 C14H15+ 1 183.1168 1.39
195.1175 C15H15+ 1 195.1168 3.26
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0023 19312.4 29
53.0386 69737.8 107
55.0179 67146.4 103
55.0543 58600.1 90
57.0335 91036.8 140
65.0386 37631.3 58
66.0464 10136.3 15
67.0542 151659.3 233
69.0335 15634.2 24
69.0699 85188.2 131
77.0385 12911.2 19
79.0542 527195.8 813
81.0699 358530.2 553
82.0414 4473.7 6
83.0491 50734.9 78
91.0543 257942.4 397
93.0699 102093.7 157
94.0414 19297.4 29
95.0492 103944 160
95.0856 57428.2 88
97.0649 647523.2 999
103.0542 16162.2 24
105.0699 165472.4 255
107.0492 14025.2 21
107.0857 24825.6 38
108.0569 4782.5 7
109.0649 526797.8 812
115.0542 14519.8 22
116.0621 5669.6 8
117.0699 39603.3 61
119.0856 64432.4 99
121.0649 13239.5 20
121.1013 5143.1 7
123.0805 53826.8 83
128.0621 20861.3 32
129.0699 29780.1 45
130.0778 10493.5 16
131.0855 33364.5 51
133.1013 17054.1 26
141.0698 13401.1 20
142.0778 18829.5 29
143.0856 16983 26
144.0933 6159.5 9
145.0649 3855.7 5
145.1012 15233.8 23
147.1171 4012.3 6
153.0701 7077.9 10
154.0779 7540.2 11
155.0856 14869 22
156.0936 5205.6 8
157.1016 10044.9 15
159.1168 4640.7 7
167.0855 5410.8 8
168.0936 3898.7 6
169.1015 7626.9 11
171.1168 2736.7 4
181.1012 4001.9 6
183.1171 5154.5 7
195.1175 3274.3 5
//
