ACCESSION: MSBNK-UFZ-UF416504
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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-00kb-5790000000-114675a4457063901f2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.054 C6H7+ 1 79.0542 -2.33
  91.0538 C7H7+ 1 91.0542 -4.56
  93.0696 C7H9+ 1 93.0699 -3.05
  95.0855 C7H11+ 1 95.0855 0
  97.0646 C6H9O+ 1 97.0648 -2.45
  105.0694 C8H9+ 1 105.0699 -4.84
  107.0853 C8H11+ 1 107.0855 -1.96
  109.0645 C7H9O+ 1 109.0648 -2.53
  119.0853 C9H11+ 1 119.0855 -1.54
  121.1009 C9H13+ 1 121.1012 -2.2
  123.0802 C8H11O+ 1 123.0804 -1.78
  131.0852 C10H11+ 1 131.0855 -2.81
  133.1008 C10H13+ 1 133.1012 -2.47
  135.1167 C10H15+ 1 135.1168 -0.68
  137.0962 C9H13O+ 1 137.0961 0.89
  143.0852 C11H11+ 1 143.0855 -2.1
  145.101 C11H13+ 1 145.1012 -1.51
  147.0798 C10H11O+ 1 147.0804 -4.3
  147.1167 C11H15+ 1 147.1168 -1.14
  149.0958 C10H13O+ 1 149.0961 -2.26
  153.0906 C9H13O2+ 1 153.091 -2.4
  155.0852 C12H11+ 1 155.0855 -2.29
  157.1009 C12H13+ 1 157.1012 -1.86
  159.0804 C11H11O+ 1 159.0804 -0.04
  159.1166 C12H15+ 1 159.1168 -1.53
  161.0958 C11H13O+ 1 161.0961 -1.81
  161.1322 C12H17+ 1 161.1325 -1.86
  163.1112 C11H15O+ 1 163.1117 -3.44
  169.1009 C13H13+ 1 169.1012 -1.38
  171.1166 C13H15+ 1 171.1168 -1.42
  173.0958 C12H13O+ 1 173.0961 -1.5
  173.1322 C13H17+ 1 173.1325 -1.63
  175.1109 C12H15O+ 1 175.1117 -4.58
  179.1064 C11H15O2+ 1 179.1067 -1.4
  181.101 C14H13+ 1 181.1012 -1.21
  183.1164 C14H15+ 1 183.1168 -2.08
  185.1321 C14H17+ 1 185.1325 -1.94
  187.1115 C13H15O+ 1 187.1117 -1.12
  187.1478 C14H19+ 1 187.1481 -1.82
  189.1271 C13H17O+ 1 189.1274 -1.41
  191.1065 C12H15O2+ 1 191.1067 -0.69
  191.1433 C13H19O+ 1 191.143 1.26
  193.1221 C12H17O2+ 1 193.1223 -1.13
  195.1166 C15H15+ 1 195.1168 -1.27
  197.1324 C15H17+ 1 197.1325 -0.29
  199.1114 C14H15O+ 1 199.1117 -1.66
  199.1478 C15H19+ 1 199.1481 -1.78
  201.1268 C14H17O+ 1 201.1274 -2.83
  205.1586 C14H21O+ 1 205.1587 -0.67
  209.1321 C16H17+ 1 209.1325 -1.79
  211.1478 C16H19+ 1 211.1481 -1.73
  213.1269 C15H17O+ 1 213.1274 -2.28
  213.1636 C16H21+ 1 213.1638 -1.03
  217.1584 C15H21O+ 1 217.1587 -1.18
  223.148 C17H19+ 1 223.1481 -0.6
  225.1634 C17H21+ 1 225.1638 -1.64
  227.1435 C16H19O+ 1 227.143 2.01
  227.179 C17H23+ 1 227.1794 -1.72
  229.1583 C16H21O+ 1 229.1587 -1.57
  231.1374 C15H19O2+ 1 231.138 -2.41
  241.158 C17H21O+ 1 241.1587 -2.85
  241.1949 C18H25+ 1 241.1951 -0.93
  243.1733 C17H23O+ 1 243.1743 -4.23
  251.179 C19H23+ 1 251.1794 -1.87
  269.1895 C19H25O+ 1 269.19 -1.98
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  79.054 47172.1 5
  91.0538 66626.6 7
  93.0696 88903.5 9
  95.0855 53056.3 5
  97.0646 9219884 999
  105.0694 109493 11
  107.0853 130343.1 14
  109.0645 3361315.5 364
  119.0853 161641.1 17
  121.1009 211196.3 22
  123.0802 653027.8 70
  131.0852 152476.1 16
  133.1008 223445.5 24
  135.1167 91972 9
  137.0962 54747.2 5
  143.0852 116403.4 12
  145.101 520637 56
  147.0798 68451 7
  147.1167 458781.7 49
  149.0958 89785.7 9
  153.0906 71428.6 7
  155.0852 116101.8 12
  157.1009 182636.4 19
  159.0804 64800.8 7
  159.1166 554794.8 60
  161.0958 126999 13
  161.1322 159886 17
  163.1112 67078.2 7
  169.1009 324548.8 35
  171.1166 249858.7 27
  173.0958 194583.1 21
  173.1322 689623 74
  175.1109 93025.6 10
  179.1064 91062.4 9
  181.101 149888 16
  183.1164 409221.8 44
  185.1321 1036235.4 112
  187.1115 176670.8 19
  187.1478 1049693.2 113
  189.1271 71260 7
  191.1065 83714.9 9
  191.1433 73607.7 7
  193.1221 279497 30
  195.1166 500494.1 54
  197.1324 81552.4 8
  199.1114 158920.2 17
  199.1478 419274.1 45
  201.1268 200247.3 21
  205.1586 236227.7 25
  209.1321 799496.7 86
  211.1478 1911663.2 207
  213.1269 297882.9 32
  213.1636 66154.9 7
  217.1584 555179.6 60
  223.148 313041.6 33
  225.1634 386078.7 41
  227.1435 181974.3 19
  227.179 714576.2 77
  229.1583 609378.6 66
  231.1374 109184.4 11
  241.158 154861.3 16
  241.1949 500847.6 54
  243.1733 61699.1 6
  251.179 3381825.8 366
  269.1895 6125230.5 663
//