ACCESSION: MSBNK-LCSB-LU039601
RECORD_TITLE: 4-Androstene-3,17-dione; 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 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 9111
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9108
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 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 1430096.875
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$SPLASH: splash10-000i-0090000000-edb8f0a37f7f100fbfc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0492 C5H7O+ 1 83.0491 0.26
  97.0648 C6H9O+ 1 97.0648 0.08
  109.0648 C7H9O+ 1 109.0648 -0.01
  123.0803 C8H11O+ 1 123.0804 -0.93
  173.1327 C13H17+ 1 173.1325 1.46
  185.1325 C14H17+ 1 185.1325 0.08
  187.1479 C14H19+ 1 187.1481 -1.1
  211.1478 C16H19+ 1 211.1481 -1.73
  251.1797 C19H23+ 1 251.1794 1.27
  269.1901 C19H25O+ 1 269.19 0.25
  287.2005 C19H27O2+ 1 287.2006 -0.09
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  83.0492 4992 3
  97.0648 126660.6 84
  109.0648 48751.5 32
  123.0803 4287.5 2
  173.1327 2245.6 1
  185.1325 2913.1 1
  187.1479 2443.9 1
  211.1478 2832.3 1
  251.1797 3766.9 2
  269.1901 17286.6 11
  287.2005 1497258 999
//