ACCESSION: MSBNK-UFZ-UF416502
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 80; 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
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$LINK: CHEMSPIDER 5898
CH$LINK: COMPTOX DTXSID8024523

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-052b-9800000000-73e545a1eb2232d55371
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.17
  79.054 C6H7+ 1 79.0542 -2.42
  81.0697 C6H9+ 1 81.0699 -2.39
  83.049 C5H7O+ 1 83.0491 -2.17
  91.054 C7H7+ 1 91.0542 -2.47
  93.0697 C7H9+ 1 93.0699 -2.07
  95.0853 C7H11+ 1 95.0855 -2
  97.0645 C6H9O+ 1 97.0648 -2.53
  105.0697 C8H9+ 1 105.0699 -2.16
  107.0854 C8H11+ 1 107.0855 -1.39
  109.0645 C7H9O+ 1 109.0648 -2.53
  117.0697 C9H9+ 1 117.0699 -1.71
  119.0853 C9H11+ 1 119.0855 -1.79
  121.0644 C8H9O+ 1 121.0648 -3.01
  121.1009 C9H13+ 1 121.1012 -2.58
  123.0802 C8H11O+ 1 123.0804 -2.09
  129.0697 C10H9+ 1 129.0699 -1.62
  131.0853 C10H11+ 1 131.0855 -1.41
  133.1009 C10H13+ 1 133.1012 -2.01
  135.0801 C9H11O+ 1 135.0804 -2.31
  137.0955 C9H13O+ 1 137.0961 -4.46
  143.0852 C11H11+ 1 143.0855 -1.99
  145.1009 C11H13+ 1 145.1012 -2.14
  147.1163 C11H15+ 1 147.1168 -3.32
  155.0855 C12H11+ 1 155.0855 0.07
  157.1009 C12H13+ 1 157.1012 -1.47
  159.1166 C12H15+ 1 159.1168 -1.53
  169.1008 C13H13+ 1 169.1012 -2.1
  171.1166 C13H15+ 1 171.1168 -1.51
  173.1323 C13H17+ 1 173.1325 -0.75
  181.101 C14H13+ 1 181.1012 -0.79
  183.1167 C14H15+ 1 183.1168 -0.5
  185.1321 C14H17+ 1 185.1325 -2.27
  187.1476 C14H19+ 1 187.1481 -2.55
  211.1488 C16H19+ 1 211.1481 3.04
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  77.0384 129806.7 15
  79.054 1035502.8 124
  81.0697 1067155.1 127
  83.049 264844.9 31
  91.054 409572.6 49
  93.0697 387031.2 46
  95.0853 320791.2 38
  97.0645 8337759 999
  105.0697 479461.5 57
  107.0854 166805.2 19
  109.0645 7166506 858
  117.0697 174352.3 20
  119.0853 296870.3 35
  121.0644 70177.9 8
  121.1009 130128.5 15
  123.0802 1218267.9 145
  129.0697 121684.7 14
  131.0853 266186.8 31
  133.1009 242758.6 29
  135.0801 44617.5 5
  137.0955 35178.8 4
  143.0852 164423.8 19
  145.1009 300010.7 35
  147.1163 58571 7
  155.0855 79530 9
  157.1009 95808.2 11
  159.1166 133890.8 16
  169.1008 110397.2 13
  171.1166 86848.5 10
  173.1323 81198.9 9
  181.101 43006.6 5
  183.1167 70950.3 8
  185.1321 74883.4 8
  187.1476 35751.6 4
  211.1488 32766.9 3
//