ACCESSION: MSBNK-LCSB-LU039603
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-QFT; MS2; CE: 45; 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 9113
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9112
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 711489.75
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$SPLASH: splash10-052b-9810000000-667a5de58b09a042fa00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -0.61
  79.0543 C6H7+ 1 79.0542 1.08
  81.0699 C6H9+ 1 81.0699 0.6
  83.0492 C5H7O+ 1 83.0491 0.99
  93.0699 C7H9+ 1 93.0699 0.53
  95.0856 C7H11+ 1 95.0855 0.25
  97.0649 C6H9O+ 1 97.0648 1.1
  105.07 C8H9+ 1 105.0699 1.13
  107.0856 C8H11+ 1 107.0855 0.47
  109.0649 C7H9O+ 1 109.0648 1.04
  111.0804 C7H11O+ 1 111.0804 -0.49
  119.0856 C9H11+ 1 119.0855 0.69
  121.0646 C8H9O+ 1 121.0648 -1.33
  121.1014 C9H13+ 1 121.1012 1.5
  123.0805 C8H11O+ 1 123.0804 0.74
  131.0855 C10H11+ 1 131.0855 -0.34
  133.1011 C10H13+ 1 133.1012 -0.52
  135.1175 C10H15+ 1 135.1168 4.73
  137.0965 C9H13O+ 1 137.0961 2.65
  143.0856 C11H11+ 1 143.0855 0.23
  145.1014 C11H13+ 1 145.1012 1.84
  147.117 C11H15+ 1 147.1168 1.12
  157.1013 C12H13+ 1 157.1012 0.83
  159.1168 C12H15+ 1 159.1168 -0.29
  161.133 C12H17+ 1 161.1325 3.25
  169.1012 C13H13+ 1 169.1012 0.25
  171.117 C13H15+ 1 171.1168 1
  173.1328 C13H17+ 1 173.1325 1.81
  183.1172 C14H15+ 1 183.1168 2.3
  185.1323 C14H17+ 1 185.1325 -0.74
  187.1481 C14H19+ 1 187.1481 -0.12
  195.1165 C15H15+ 1 195.1168 -1.74
  209.132 C16H17+ 1 209.1325 -2.31
  211.1485 C16H19+ 1 211.1481 1.89
  217.1586 C15H21O+ 1 217.1587 -0.51
  225.1644 C17H21+ 1 225.1638 2.57
  229.1585 C16H21O+ 1 229.1587 -0.74
  251.1799 C19H23+ 1 251.1794 1.81
  269.1894 C19H25O+ 1 269.19 -2.13
  287.2011 C19H27O2+ 1 287.2006 1.72
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  69.0698 2515.3 6
  79.0543 7773.8 20
  81.0699 7878.6 20
  83.0492 11704.8 30
  93.0699 5115.3 13
  95.0856 4241.2 11
  97.0649 379690.6 999
  105.07 3313.2 8
  107.0856 4082.5 10
  109.0649 268930.4 707
  111.0804 2123.5 5
  119.0856 6572.6 17
  121.0646 2621.6 6
  121.1014 4235.3 11
  123.0805 24628.2 64
  131.0855 4585.5 12
  133.1011 8194 21
  135.1175 2041.2 5
  137.0965 2593.9 6
  143.0856 2407 6
  145.1014 8461.5 22
  147.117 3487.5 9
  157.1013 2780.3 7
  159.1168 5534.7 14
  161.133 2024.9 5
  169.1012 4101.7 10
  171.117 2743.9 7
  173.1328 11177.7 29
  183.1172 3117.2 8
  185.1323 7177.7 18
  187.1481 4074.8 10
  195.1165 2813.9 7
  209.132 2981.9 7
  211.1485 8301.4 21
  217.1586 1683.9 4
  225.1644 2182.3 5
  229.1585 4765.8 12
  251.1799 4509.4 11
  269.1894 7251.9 19
  287.2011 15120.2 39
//