MassBank Record: UF416501



 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF416501
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4165

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$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O CH$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/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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.312 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1324 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-pz40000000-b616785c86a92f46158e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0384 C6H5+ 1 77.0386 -2.17 79.0541 C6H7+ 1 79.0542 -1.65 81.0698 C6H9+ 1 81.0699 -1.54 83.049 C5H7O+ 1 83.0491 -1.8 91.0541 C7H7+ 1 91.0542 -1.21 93.0697 C7H9+ 1 93.0699 -1.74 95.0854 C7H11+ 1 95.0855 -1.36 97.0646 C6H9O+ 1 97.0648 -2.22 105.0697 C8H9+ 1 105.0699 -1.72 107.0854 C8H11+ 1 107.0855 -1.6 109.0645 C7H9O+ 1 109.0648 -2.32 117.0697 C9H9+ 1 117.0699 -1.19 119.0854 C9H11+ 1 119.0855 -1.35 121.0645 C8H9O+ 1 121.0648 -2.19 121.101 C9H13+ 1 121.1012 -1.44 123.0802 C8H11O+ 1 123.0804 -1.71 129.0697 C10H9+ 1 129.0699 -1.39 131.0853 C10H11+ 1 131.0855 -1.53 133.101 C10H13+ 1 133.1012 -1.55 135.0805 C9H11O+ 1 135.0804 0.52 135.1165 C10H15+ 1 135.1168 -2.26 137.0959 C9H13O+ 1 137.0961 -1.67 143.0853 C11H11+ 1 143.0855 -1.35 145.1009 C11H13+ 1 145.1012 -1.62 147.0799 C10H11O+ 1 147.0804 -3.36 147.1166 C11H15+ 1 147.1168 -1.66 149.0959 C10H13O+ 1 149.0961 -1.03 155.0854 C12H11+ 1 155.0855 -1.01 157.101 C12H13+ 1 157.1012 -1.08 159.0805 C11H11O+ 1 159.0804 0.16 159.1166 C12H15+ 1 159.1168 -1.15 161.0959 C11H13O+ 1 161.0961 -1.05 161.1322 C12H17+ 1 161.1325 -1.96 163.1117 C11H15O+ 1 163.1117 -0.54 169.101 C13H13+ 1 169.1012 -0.75 171.1166 C13H15+ 1 171.1168 -1.24 173.0959 C12H13O+ 1 173.0961 -0.97 173.1323 C13H17+ 1 173.1325 -1.28 175.1119 C12H15O+ 1 175.1117 1.08 177.1269 C12H17O+ 1 177.1274 -2.52 181.101 C14H13+ 1 181.1012 -1.04 183.1166 C14H15+ 1 183.1168 -1 185.1323 C14H17+ 1 185.1325 -1.12 187.1114 C13H15O+ 1 187.1117 -1.69 187.1479 C14H19+ 1 187.1481 -1 189.1269 C13H17O+ 1 189.1274 -2.86 191.1425 C13H19O+ 1 191.143 -2.81 195.1164 C15H15+ 1 195.1168 -2.13 197.1322 C15H17+ 1 197.1325 -1.22 199.1114 C14H15O+ 1 199.1117 -1.51 199.1477 C15H19+ 1 199.1481 -2.01 201.1268 C14H17O+ 1 201.1274 -2.83 209.1322 C16H17+ 1 209.1325 -1.28 211.1479 C16H19+ 1 211.1481 -1.3 213.127 C15H17O+ 1 213.1274 -1.92 213.1632 C16H21+ 1 213.1638 -2.61 217.1582 C15H21O+ 1 217.1587 -2.3 223.1481 C17H19+ 1 223.1481 -0.05 225.1636 C17H21+ 1 225.1638 -0.76 227.1431 C16H19O+ 1 227.143 0.4 227.1794 C17H23+ 1 227.1794 -0.18 229.1583 C16H21O+ 1 229.1587 -1.77 241.159 C17H21O+ 1 241.1587 1.13 241.195 C18H25+ 1 241.1951 -0.29 251.1795 C19H23+ 1 251.1794 0.19 269.1896 C19H25O+ 1 269.19 -1.3 287.2003 C19H27O2+ 1 287.2006 -0.95 PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 77.0384 7638.5 2 79.0541 83713.4 31 81.0698 70080.1 26 83.049 80869.3 30 91.0541 26442 9 93.0697 53218.4 19 95.0854 49848.1 18 97.0646 2660162 999 105.0697 62116.3 23 107.0854 51322.1 19 109.0645 2264332 850 117.0697 17083.8 6 119.0854 80781.7 30 121.0645 16257.2 6 121.101 51256.2 19 123.0802 402143.8 151 129.0697 10384.8 3 131.0853 49611.3 18 133.101 96758.7 36 135.0805 10832.7 4 135.1165 24125 9 137.0959 15747.7 5 143.0853 44188.1 16 145.1009 125730.4 47 147.0799 8196.5 3 147.1166 58784.6 22 149.0959 15912.3 5 155.0854 13265.9 4 157.101 38542.5 14 159.0805 6494.1 2 159.1166 100204.3 37 161.0959 16504.7 6 161.1322 23194.5 8 163.1117 23199 8 169.101 34683.4 13 171.1166 54792.4 20 173.0959 6799.6 2 173.1323 110817.3 41 175.1119 12667.2 4 177.1269 16679.1 6 181.101 10198.5 3 183.1166 33775.3 12 185.1323 80458.3 30 187.1114 3931.7 1 187.1479 35245 13 189.1269 8456.7 3 191.1425 5820.8 2 195.1164 26932 10 197.1322 9638.1 3 199.1114 4584.2 1 199.1477 29125.4 10 201.1268 9269.4 3 209.1322 28907 10 211.1479 86797.4 32 213.127 15245.5 5 213.1632 6770.1 2 217.1582 8663.2 3 223.1481 8627.2 3 225.1636 25628.4 9 227.1431 18744.5 7 227.1794 37392.8 14 229.1583 54239.5 20 241.159 4745.4 1 241.195 12436.2 4 251.1795 46147.8 17 269.1896 64996.2 24 287.2003 114481.3 42 //