ACCESSION: MSBNK-LCSB-LU039604
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-QFT; MS2; CE: 60; 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 9077
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9075
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2122788.59375
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$SPLASH: splash10-052b-9700000000-c6054fa6a56c6b65fcd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.04
  55.0179 C3H3O+ 1 55.0178 0.82
  55.0543 C4H7+ 1 55.0542 0.81
  65.0386 C5H5+ 1 65.0386 1.1
  67.0542 C5H7+ 1 67.0542 -0.3
  69.0699 C5H9+ 1 69.0699 -0.28
  79.0542 C6H7+ 1 79.0542 -0.18
  81.0699 C6H9+ 1 81.0699 0.41
  83.0492 C5H7O+ 1 83.0491 0.16
  91.0543 C7H7+ 1 91.0542 0.58
  93.0699 C7H9+ 1 93.0699 0.61
  95.0492 C6H7O+ 1 95.0491 0.34
  95.0855 C7H11+ 1 95.0855 0.09
  97.0648 C6H9O+ 1 97.0648 0.55
  105.0699 C8H9+ 1 105.0699 0.69
  107.0491 C7H7O+ 1 107.0491 -0.52
  107.0856 C8H11+ 1 107.0855 0.4
  109.0649 C7H9O+ 1 109.0648 0.62
  111.0805 C7H11O+ 1 111.0804 0.68
  117.0699 C9H9+ 1 117.0699 0.56
  119.0856 C9H11+ 1 119.0855 0.82
  121.0647 C8H9O+ 1 121.0648 -0.82
  121.1013 C9H13+ 1 121.1012 0.94
  123.0805 C8H11O+ 1 123.0804 0.43
  131.0856 C10H11+ 1 131.0855 0.82
  133.1012 C10H13+ 1 133.1012 0.28
  143.0855 C11H11+ 1 143.0855 -0.41
  145.1012 C11H13+ 1 145.1012 0.26
  147.1168 C11H15+ 1 147.1168 -0.02
  155.0855 C12H11+ 1 155.0855 -0.28
  157.1015 C12H13+ 1 157.1012 2.09
  159.1169 C12H15+ 1 159.1168 0.28
  161.1323 C12H17+ 1 161.1325 -1.01
  169.101 C13H13+ 1 169.1012 -1.28
  171.1168 C13H15+ 1 171.1168 -0.43
  173.1326 C13H17+ 1 173.1325 0.67
  183.1168 C14H15+ 1 183.1168 -0.29
  185.1327 C14H17+ 1 185.1325 1.07
  187.1476 C14H19+ 1 187.1481 -2.81
  195.1166 C15H15+ 1 195.1168 -1.35
  209.1316 C16H17+ 1 209.1325 -4.06
  211.1478 C16H19+ 1 211.1481 -1.58
  229.1577 C16H21O+ 1 229.1587 -4.47
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0386 4531 5
  55.0179 14430.6 16
  55.0543 5186.4 5
  65.0386 2124.8 2
  67.0542 21764.2 24
  69.0699 22744.2 26
  79.0542 72943.4 83
  81.0699 67811.9 77
  83.0492 35318.6 40
  91.0543 17327.8 19
  93.0699 20907.1 23
  95.0492 6613.6 7
  95.0855 21037.8 24
  97.0648 873443.5 999
  105.0699 23671.4 27
  107.0491 2461.5 2
  107.0856 16541.4 18
  109.0649 653385.7 747
  111.0805 3444 3
  117.0699 9430 10
  119.0856 20037.7 22
  121.0647 4388.6 5
  121.1013 9993.3 11
  123.0805 68812.3 78
  131.0856 19253.7 22
  133.1012 21734.7 24
  143.0855 8595.6 9
  145.1012 23976.8 27
  147.1168 8993 10
  155.0855 4271.4 4
  157.1015 8756.9 10
  159.1169 15413.5 17
  161.1323 3281.3 3
  169.101 8622.7 9
  171.1168 6742 7
  173.1326 13505.4 15
  183.1168 7447.6 8
  185.1327 9716 11
  187.1476 4448.2 5
  195.1166 2451.3 2
  209.1316 2837.6 3
  211.1478 8573.7 9
  229.1577 2667 3
//