ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//