ACCESSION: MSBNK-Antwerp_Univ-METOX_N100111_A098
RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1001

CH$NAME: Methandrostenolone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₂₈O₂
CH$EXACT_MASS: 300.2089
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C
CH$IUPAC: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
CH$LINK: CAS 72-63-9
CH$LINK: CHEBI 6810
CH$LINK: KEGG D00389
CH$LINK: LIPIDMAPS LMST02020013
CH$LINK: PUBCHEM CID:6300
CH$LINK: INCHIKEY XWALNWXLMVGSFR-HLXURNFRSA-N
CH$LINK: CHEMSPIDER 6061

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1561
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 301.217
MS$FOCUSED_ION: PRECURSOR_M/Z 283.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 160798
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 3.5.2.1

PK$SPLASH: splash10-0096-9700000000-e84179873306ad9c69cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 4.54
  78.0473 C6H6+ 1 78.0464 10.96
  79.0546 C6H7+ 1 79.0542 4.77
  80.0621 C6H8+ 1 80.0621 0.52
  81.0338 C5H5O+ 1 81.0335 3.41
  81.0698 C6H9+ 1 81.0699 -1.11
  91.0544 C7H7+ 1 91.0542 1.68
  93.07 C7H9+ 1 93.0699 0.83
  95.085 C7H11+ 1 95.0855 -5.63
  102.0486 C8H6+ 1 102.0464 21.58
  103.0538 C8H7+ 1 103.0542 -4.43
  104.0601 C8H8+ 1 104.0621 -19.14
  105.0694 C8H9+ 1 105.0699 -4.96
  107.0495 C7H7O+ 1 107.0491 3.45
  107.0851 C8H11+ 1 107.0855 -3.7
  115.0533 C9H7+ 1 115.0542 -8.43
  116.0631 C9H8+ 1 116.0621 8.9
  117.0693 C9H9+ 1 117.0699 -5.32
  119.085 C9H11+ 1 119.0855 -4.78
  121.0649 C8H9O+ 1 121.0648 0.56
  128.0615 C10H8+ 1 128.0621 -4.05
  129.0695 C10H9+ 1 129.0699 -3.01
  130.0785 C10H10+ 1 130.0777 5.93
  131.0488 C9H7O+ 1 131.0491 -2.76
  131.0857 C10H11+ 1 131.0855 1.5
  132.0568 C9H8O+ 1 132.057 -1.27
  133.1006 C10H13+ 1 133.1012 -4
  135.0803 C9H11O+ 1 135.0804 -0.92
  142.0767 C11H10+ 1 142.0777 -7.04
  143.085 C11H11+ 1 143.0855 -3.56
  145.0988 C11H13+ 1 145.1012 -16.6
  147.0786 C10H11O+ 1 147.0804 -12.29
  149.1321 C11H17+ 1 149.1325 -2.43
  155.0852 C12H11+ 1 155.0855 -2.17
  157.0661 C11H9O+ 1 157.0648 8.5
  158.0733 C11H10O+ 1 158.0726 4.27
  159.0787 C11H11O+ 1 159.0804 -11.25
  160.086 C11H12O+ 1 160.0883 -14.07
  163.15 C12H19+ 1 163.1481 11.27
  166.0768 C13H10+ 1 166.0777 -5.13
  171.0797 C12H11O+ 1 171.0804 -4.34
  173.0953 C12H13O+ 1 173.0961 -4.39
  197.0964 C14H13O+ 1 197.0961 1.79
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  77.0389 8280 940
  78.0473 217.3 24
  79.0546 1049.3 119
  80.0621 30 3
  81.0338 177.8 20
  81.0698 919 104
  91.0544 8363 949
  93.07 4301.3 488
  95.085 308.9 35
  102.0486 201.3 22
  103.0538 1007.2 114
  104.0601 57.6 6
  105.0694 1991.4 226
  107.0495 223.9 25
  107.0851 1329.8 150
  115.0533 769.5 87
  116.0631 404.7 45
  117.0693 606.6 68
  119.085 648.7 73
  121.0649 8799.3 999
  128.0615 420.8 47
  129.0695 419 47
  130.0785 450.6 51
  131.0488 41.3 4
  131.0857 185.6 21
  132.0568 370.8 42
  133.1006 200.8 22
  135.0803 278.6 31
  142.0767 212 24
  143.085 93.7 10
  145.0988 203.1 23
  147.0786 279.8 31
  149.1321 119.1 13
  155.0852 56.1 6
  157.0661 156.4 17
  158.0733 262.1 29
  159.0787 322.2 36
  160.086 37.2 4
  163.15 105.6 11
  166.0768 163.6 18
  171.0797 240.1 27
  173.0953 215.2 24
  197.0964 52.1 5
//