ACCESSION: MSBNK-LCSB-LU139101
RECORD_TITLE: Testosterone propionate; LC-ESI-QFT; MS2; CE: 15; 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 10415
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10413
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 7616702.125
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$SPLASH: splash10-0002-0019000000-5d6239981d0d9f7c7886
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.95
  81.0699 C6H9+ 1 81.0699 0.02
  83.0491 C5H7O+ 1 83.0491 -0.79
  95.0855 C7H11+ 1 95.0855 -0.39
  97.0648 C6H9O+ 1 97.0648 -0.32
  109.0647 C7H9O+ 1 109.0648 -0.49
  121.0645 C8H9O+ 1 121.0648 -2.26
  121.1012 C9H13+ 1 121.1012 -0.19
  123.0806 C8H11O+ 1 123.0804 0.94
  135.1165 C10H15+ 1 135.1168 -2.16
  145.101 C11H13+ 1 145.1012 -1.21
  147.1169 C11H15+ 1 147.1168 0.71
  149.1324 C11H17+ 1 149.1325 -0.38
  157.1012 C12H13+ 1 157.1012 0.37
  159.1165 C12H15+ 1 159.1168 -2.18
  161.1326 C12H17+ 1 161.1325 0.82
  163.1479 C12H19+ 1 163.1481 -1.12
  171.1167 C13H15+ 1 171.1168 -0.58
  173.1323 C13H17+ 1 173.1325 -0.81
  175.1479 C13H19+ 1 175.1481 -1.2
  177.1273 C12H17O+ 1 177.1274 -0.5
  187.1478 C14H19+ 1 187.1481 -1.75
  189.1638 C14H21+ 1 189.1638 0.01
  197.1328 C15H17+ 1 197.1325 1.49
  213.1635 C16H21+ 1 213.1638 -1.37
  253.195 C19H25+ 1 253.1951 -0.26
  255.1742 C18H23O+ 1 255.1743 -0.6
  271.2054 C19H27O+ 1 271.2056 -0.71
  289.2161 C19H29O2+ 1 289.2162 -0.44
  309.2218 C22H29O+ 1 309.2213 1.62
  327.2319 C22H31O2+ 1 327.2319 0.2
  345.2423 C22H33O3+ 1 345.2424 -0.37
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  57.0335 14142 2
  81.0699 5734.9 1
  83.0491 14364.9 2
  95.0855 9641.1 1
  97.0648 325859.5 67
  109.0647 130987.1 27
  121.0645 4958.5 1
  121.1012 7992.5 1
  123.0806 10434.5 2
  135.1165 4950.9 1
  145.101 7879 1
  147.1169 8904.9 1
  149.1324 6546 1
  157.1012 5649 1
  159.1165 6248.3 1
  161.1326 8426.2 1
  163.1479 10333.4 2
  171.1167 15263.2 3
  173.1323 6456.4 1
  175.1479 28662.4 5
  177.1273 6547.5 1
  187.1478 10734.5 2
  189.1638 26375.4 5
  197.1328 8520.1 1
  213.1635 6456.1 1
  253.195 132086 27
  255.1742 8288 1
  271.2054 338227 69
  289.2161 58728.8 12
  309.2218 6967.4 1
  327.2319 5013.4 1
  345.2423 4842323.5 999
//