ACCESSION: MSBNK-UFZ-UF416503
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 35; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-00kb-5790000000-735473bc44dd70e29259
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0539 C7H7+ 1 91.0542 -3.31
  93.0699 C7H9+ 1 93.0699 0.14
  95.0852 C7H11+ 1 95.0855 -3.21
  97.0645 C6H9O+ 1 97.0648 -2.53
  105.0696 C8H9+ 1 105.0699 -2.45
  107.0853 C8H11+ 1 107.0855 -2.31
  109.0645 C7H9O+ 1 109.0648 -2.67
  119.0853 C9H11+ 1 119.0855 -2.05
  121.1009 C9H13+ 1 121.1012 -2.01
  123.0802 C8H11O+ 1 123.0804 -1.71
  131.0853 C10H11+ 1 131.0855 -1.53
  133.101 C10H13+ 1 133.1012 -0.98
  135.0803 C9H11O+ 1 135.0804 -1.29
  135.1167 C10H15+ 1 135.1168 -1.24
  137.0961 C9H13O+ 1 137.0961 -0.12
  143.0853 C11H11+ 1 143.0855 -1.89
  145.1009 C11H13+ 1 145.1012 -1.83
  147.0803 C10H11O+ 1 147.0804 -1.08
  147.1165 C11H15+ 1 147.1168 -1.97
  149.0963 C10H13O+ 1 149.0961 1.22
  153.0906 C9H13O2+ 1 153.091 -2.6
  155.0855 C12H11+ 1 155.0855 -0.32
  157.101 C12H13+ 1 157.1012 -0.89
  159.1166 C12H15+ 1 159.1168 -1.34
  161.0954 C11H13O+ 1 161.0961 -4.27
  161.132 C12H17+ 1 161.1325 -3.1
  163.1117 C11H15O+ 1 163.1117 -0.26
  169.101 C13H13+ 1 169.1012 -1.11
  171.1164 C13H15+ 1 171.1168 -2.49
  173.0958 C12H13O+ 1 173.0961 -1.85
  173.1321 C13H17+ 1 173.1325 -1.9
  175.1114 C12H15O+ 1 175.1117 -2.14
  177.1273 C12H17O+ 1 177.1274 -0.63
  179.1065 C11H15O2+ 1 179.1067 -0.8
  181.1006 C14H13+ 1 181.1012 -3.06
  183.1165 C14H15+ 1 183.1168 -1.75
  185.1322 C14H17+ 1 185.1325 -1.62
  187.1114 C13H15O+ 1 187.1117 -1.61
  187.1477 C14H19+ 1 187.1481 -2.06
  189.1266 C13H17O+ 1 189.1274 -4.39
  191.106 C12H15O2+ 1 191.1067 -3.24
  191.1422 C13H19O+ 1 191.143 -4.65
  193.1221 C12H17O2+ 1 193.1223 -1.21
  195.1165 C15H15+ 1 195.1168 -1.58
  197.132 C15H17+ 1 197.1325 -2.53
  199.1113 C14H15O+ 1 199.1117 -2.43
  199.1478 C15H19+ 1 199.1481 -1.71
  201.127 C14H17O+ 1 201.1274 -2.14
  205.1584 C14H21O+ 1 205.1587 -1.56
  209.1322 C16H17+ 1 209.1325 -1.28
  211.1478 C16H19+ 1 211.1481 -1.52
  213.1271 C15H17O+ 1 213.1274 -1.57
  217.1585 C15H21O+ 1 217.1587 -0.9
  223.1476 C17H19+ 1 223.1481 -2.44
  225.1635 C17H21+ 1 225.1638 -1.37
  227.1426 C16H19O+ 1 227.143 -1.95
  227.179 C17H23+ 1 227.1794 -1.86
  229.1583 C16H21O+ 1 229.1587 -1.71
  231.1376 C15H19O2+ 1 231.138 -1.36
  241.1585 C17H21O+ 1 241.1587 -0.89
  241.1948 C18H25+ 1 241.1951 -1.05
  243.1752 C17H23O+ 1 243.1743 3.56
  251.179 C19H23+ 1 251.1794 -1.87
  269.1895 C19H25O+ 1 269.19 -1.98
  287.2005 C19H27O2+ 1 287.2006 -0.32
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  91.0539 50177.2 6
  93.0699 78853.1 9
  95.0852 51003.5 6
  97.0645 8063771.5 999
  105.0696 93982.9 11
  107.0853 133698.5 16
  109.0645 2885170.2 357
  119.0853 129494.1 16
  121.1009 191411.2 23
  123.0802 560111.6 69
  131.0853 162686.6 20
  133.101 193462.3 23
  135.0803 60778.4 7
  135.1167 85681.3 10
  137.0961 59936.1 7
  143.0853 124091.1 15
  145.1009 367485.8 45
  147.0803 59073.8 7
  147.1165 333986.5 41
  149.0963 53689.6 6
  153.0906 63698.3 7
  155.0855 60638.2 7
  157.101 126784.9 15
  159.1166 423047.8 52
  161.0954 105140.6 13
  161.132 114615.4 14
  163.1117 51477.4 6
  169.101 270772.6 33
  171.1164 219701.2 27
  173.0958 175099 21
  173.1321 553424.9 68
  175.1114 107555.5 13
  177.1273 33535.6 4
  179.1065 94373.8 11
  181.1006 121682 15
  183.1165 342114.7 42
  185.1322 916400.1 113
  187.1114 155252.7 19
  187.1477 801255.9 99
  189.1266 59093.1 7
  191.106 57218.8 7
  191.1422 56974.3 7
  193.1221 266439.8 33
  195.1165 455860.3 56
  197.132 87613.3 10
  199.1113 130225.5 16
  199.1478 377413.9 46
  201.127 110308.3 13
  205.1584 258485.4 32
  209.1322 690205.2 85
  211.1478 1581142.2 195
  213.1271 256741.2 31
  217.1585 499305.8 61
  223.1476 234361 29
  225.1635 299909.2 37
  227.1426 158267.6 19
  227.179 620087.1 76
  229.1583 563431.4 69
  231.1376 73805.1 9
  241.1585 128217.8 15
  241.1948 433722.2 53
  243.1752 50173.6 6
  251.179 2870845.2 355
  269.1895 5299438 656
  287.2005 197921.1 24
//