ACCESSION: MSBNK-LCSB-LU039602
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-QFT; MS2; CE: 30; 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 396
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9069
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9064
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Androstene-3,17-dione
CH$NAME: Androstenedione
CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₆O₂
CH$EXACT_MASS: 286.1933
CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
CH$LINK: CAS 63-05-8
CH$LINK: CHEBI 16422
CH$LINK: KEGG C00280
CH$LINK: LIPIDMAPS LMST02020007
CH$LINK: PUBCHEM CID:6128
CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N
CH$LINK: CHEMSPIDER 5898

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.321 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 287.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2313522.84375
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$SPLASH: splash10-000b-9680000000-d5c15e0362daedcdbda4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.27
  81.07 C6H9+ 1 81.0699 1.35
  83.0492 C5H7O+ 1 83.0491 0.44
  93.0699 C7H9+ 1 93.0699 0.04
  95.0855 C7H11+ 1 95.0855 -0.39
  97.0649 C6H9O+ 1 97.0648 0.71
  105.0699 C8H9+ 1 105.0699 -0.18
  107.0855 C8H11+ 1 107.0855 -0.17
  109.0649 C7H9O+ 1 109.0648 0.76
  119.0856 C9H11+ 1 119.0855 0.88
  121.1012 C9H13+ 1 121.1012 0.56
  123.0805 C8H11O+ 1 123.0804 0.37
  131.0856 C10H11+ 1 131.0855 0.24
  133.1012 C10H13+ 1 133.1012 0.17
  135.117 C10H15+ 1 135.1168 1.34
  137.096 C9H13O+ 1 137.0961 -0.91
  143.0853 C11H11+ 1 143.0855 -1.37
  145.1014 C11H13+ 1 145.1012 1.21
  147.1168 C11H15+ 1 147.1168 -0.22
  157.1012 C12H13+ 1 157.1012 0.25
  159.1169 C12H15+ 1 159.1168 0.48
  161.1327 C12H17+ 1 161.1325 1.36
  169.1013 C13H13+ 1 169.1012 0.97
  171.1169 C13H15+ 1 171.1168 0.28
  173.1325 C13H17+ 1 173.1325 0.23
  183.1169 C14H15+ 1 183.1168 0.63
  185.1325 C14H17+ 1 185.1325 0.25
  187.1484 C14H19+ 1 187.1481 1.51
  195.1172 C15H15+ 1 195.1168 1.86
  209.1327 C16H17+ 1 209.1325 0.98
  211.1484 C16H19+ 1 211.1481 1.31
  217.1588 C15H21O+ 1 217.1587 0.54
  225.1642 C17H21+ 1 225.1638 1.82
  229.159 C16H21O+ 1 229.1587 1.32
  251.1796 C19H23+ 1 251.1794 0.78
  269.19 C19H25O+ 1 269.19 0.02
  287.2007 C19H27O2+ 1 287.2006 0.55
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  79.0543 3272 4
  81.07 4895.8 6
  83.0492 30834.3 43
  93.0699 2778.3 3
  95.0855 2757.3 3
  97.0649 709821.8 999
  105.0699 1759.9 2
  107.0855 4997.7 7
  109.0649 349182.9 491
  119.0856 7039.9 9
  121.1012 6678.1 9
  123.0805 30531.8 42
  131.0856 2144.9 3
  133.1012 6155.9 8
  135.117 3175.9 4
  137.096 2230.4 3
  143.0853 2505.2 3
  145.1014 10798.5 15
  147.1168 8233.9 11
  157.1012 4028.7 5
  159.1169 9298.5 13
  161.1327 5049 7
  169.1013 3209.6 4
  171.1169 5201.2 7
  173.1325 19235.4 27
  183.1169 5138.4 7
  185.1325 14315.6 20
  187.1484 9577.5 13
  195.1172 3988.6 5
  209.1327 4687.2 6
  211.1484 23378.9 32
  217.1588 8433.2 11
  225.1642 4394 6
  229.159 10952.6 15
  251.1796 23845.5 33
  269.19 53734.7 75
  287.2007 581913.9 818
//