ACCESSION: MSBNK-LCSB-LU039605
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-QFT; MS2; CE: 75; 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 9081
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9076
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 895267.0625
MS$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$SPLASH: splash10-052b-9500000000-10fee6c11fb172089632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.4
55.0179 C3H3O+ 1 55.0178 1.58
55.0543 C4H7+ 1 55.0542 0.74
65.0385 C5H5+ 1 65.0386 -1.83
67.0543 C5H7+ 1 67.0542 0.72
69.0699 C5H9+ 1 69.0699 0.38
79.0543 C6H7+ 1 79.0542 0.4
81.0699 C6H9+ 1 81.0699 0.6
83.0491 C5H7O+ 1 83.0491 -0.66
91.0542 C7H7+ 1 91.0542 -0.09
93.0698 C7H9+ 1 93.0699 -0.53
95.0492 C6H7O+ 1 95.0491 0.26
95.0856 C7H11+ 1 95.0855 0.33
97.0649 C6H9O+ 1 97.0648 0.86
105.07 C8H9+ 1 105.0699 1.42
107.0494 C7H7O+ 1 107.0491 2.69
107.0854 C8H11+ 1 107.0855 -0.74
109.0649 C7H9O+ 1 109.0648 0.9
117.0699 C9H9+ 1 117.0699 0.11
119.0856 C9H11+ 1 119.0855 0.95
123.0804 C8H11O+ 1 123.0804 0
131.0857 C10H11+ 1 131.0855 1.29
133.1014 C10H13+ 1 133.1012 1.66
143.086 C11H11+ 1 143.0855 3.22
145.1015 C11H13+ 1 145.1012 2.37
155.0858 C12H11+ 1 155.0855 1.59
157.1014 C12H13+ 1 157.1012 1.32
159.1174 C12H15+ 1 159.1168 3.74
169.1011 C13H13+ 1 169.1012 -0.74
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0387 3039.2 12
55.0179 9674.5 39
55.0543 3137.4 12
65.0385 2138.2 8
67.0543 15031.4 61
69.0699 14305.8 58
79.0543 57926.7 235
81.0699 47265 192
83.0491 9521 38
91.0542 17995.3 73
93.0698 11609.2 47
95.0492 7792.8 31
95.0856 8103.4 32
97.0649 245402.2 999
105.07 12849.2 52
107.0494 2013.6 8
107.0854 3572 14
109.0649 176698.6 719
117.0699 6754.6 27
119.0856 6241.6 25
123.0804 20264.4 82
131.0857 6340.2 25
133.1014 5194.8 21
143.086 3317.7 13
145.1015 4861.8 19
155.0858 2243.9 9
157.1014 3427.7 13
159.1174 2409.6 9
169.1011 3807 15
//
