MassBank Record: SM873201



 4-Androstene-3,17-dione; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM873201
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8732

CH$NAME: 4-Androstene-3,17-dione CH$NAME: 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$EXACT_MASS: 286.19328 CH$SMILES: CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3 CH$LINK: CAS 63-05-8 CH$LINK: PUBCHEM CID:2193 CH$LINK: INCHIKEY AEMFNILZOJDQLW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2108
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.141 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 287.2002 MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000j-5490000000-350fdde8851732c35802 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0181 C3H3O+ 1 55.0178 3.97 67.0543 C5H7+ 1 67.0542 1.18 69.0699 C5H9+ 1 69.0699 0.73 79.0542 C6H7+ 1 79.0542 -0.05 81.0699 C6H9+ 1 81.0699 -0.1 83.0491 C5H7O+ 1 83.0491 -0.12 91.0542 C7H7+ 1 91.0542 -0.34 93.0699 C7H9+ 1 93.0699 -0.12 95.0491 C6H7O+ 1 95.0491 -0.45 95.0855 C7H11+ 1 95.0855 -0.29 97.0648 C6H9O+ 1 97.0648 -0.29 105.0699 C8H9+ 1 105.0699 -0.17 107.0855 C8H11+ 1 107.0855 -0.02 109.0648 C7H9O+ 1 109.0648 -0.21 117.0699 C9H9+ 1 117.0699 0.08 119.0855 C9H11+ 1 119.0855 -0.61 121.0647 C8H9O+ 1 121.0648 -1.03 121.1011 C9H13+ 1 121.1012 -0.71 123.0804 C8H11O+ 1 123.0804 -0.13 131.0855 C10H11+ 1 131.0855 0.02 133.1012 C10H13+ 1 133.1012 -0.13 135.1167 C10H15+ 1 135.1168 -1.28 137.096 C9H13O+ 1 137.0961 -0.47 143.0854 C11H11+ 1 143.0855 -0.58 145.1011 C11H13+ 1 145.1012 -0.37 147.1167 C11H15+ 1 147.1168 -0.79 149.0961 C10H13O+ 1 149.0961 -0.13 155.0854 C12H11+ 1 155.0855 -0.51 157.1012 C12H13+ 1 157.1012 0.03 159.1167 C12H15+ 1 159.1168 -0.89 161.1323 C12H17+ 1 161.1325 -1.21 163.1116 C11H15O+ 1 163.1117 -0.72 169.1012 C13H13+ 1 169.1012 0.09 171.1168 C13H15+ 1 171.1168 -0.31 173.0964 C12H13O+ 1 173.0961 1.72 173.1325 C13H17+ 1 173.1325 -0.09 179.143 C12H19O+ 1 179.143 -0.34 183.1167 C14H15+ 1 183.1168 -0.73 185.1325 C14H17+ 1 185.1325 0.14 187.1482 C14H19+ 1 187.1481 0.5 195.1169 C15H15+ 1 195.1168 0.39 199.1482 C15H19+ 1 199.1481 0.39 205.1591 C14H21O+ 1 205.1587 1.97 209.1325 C16H17+ 1 209.1325 0 211.148 C16H19+ 1 211.1481 -0.38 213.1273 C15H17O+ 1 213.1274 -0.22 217.1582 C15H21O+ 1 217.1587 -2.15 225.1637 C17H21+ 1 225.1638 -0.17 227.1794 C17H23+ 1 227.1794 -0.05 229.1588 C16H21O+ 1 229.1587 0.63 241.1949 C18H25+ 1 241.1951 -0.8 251.1794 C19H23+ 1 251.1794 -0.12 269.19 C19H25O+ 1 269.19 0.11 287.2005 C19H27O2+ 1 287.2006 -0.07 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 55.0181 336159.5 1 67.0543 725783.7 4 69.0699 1006630.4 5 79.0542 3190217.8 18 81.0699 2623457 15 83.0491 3663994.8 21 91.0542 556257.4 3 93.0699 1131960.8 6 95.0491 298318.5 1 95.0855 1157111.8 6 97.0648 101788664 592 105.0699 1332570.1 7 107.0855 1012575.4 5 109.0648 66362120 385 117.0699 421494.8 2 119.0855 1517431 8 121.0647 268239.2 1 121.1011 923770.6 5 123.0804 5509244.5 32 131.0855 1162733.9 6 133.1012 1525097 8 135.1167 388449.6 2 137.096 358168.7 2 143.0854 578269.1 3 145.1011 2166819.2 12 147.1167 1047300.9 6 149.0961 259585.6 1 155.0854 346062.5 2 157.1012 751080.6 4 159.1167 1672489.1 9 161.1323 690786.7 4 163.1116 317728.7 1 169.1012 1000229.9 5 171.1168 918887.8 5 173.0964 302619 1 173.1325 2820577.8 16 179.143 274355.8 1 183.1167 649952 3 185.1325 1752816.1 10 187.1482 1089003.4 6 195.1169 754647.5 4 199.1482 597572.2 3 205.1591 395698 2 209.1325 793858.3 4 211.148 2718414 15 213.1273 317761.8 1 217.1582 528916.1 3 225.1637 461694.6 2 227.1794 566494.6 3 229.1588 1133613.4 6 241.1949 339036.5 1 251.1794 2157119 12 269.19 4365398 25 287.2005 171760416 999 //