ACCESSION: MSBNK-Antwerp_Univ-METOX_N100106_FB57
RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2022.04.07
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1697
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min
AC$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$FOCUSED_ION: BASE_PEAK 301.2176
MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 266903
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$SPLASH: splash10-00fu-8900000000-4a514d6aa0c7e4e4f148
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0486 C4H7O+ 1 71.0491 -7.25
  77.0388 C6H5+ 1 77.0386 2.5
  78.0446 C6H6+ 1 78.0464 -23.53
  79.0547 C6H7+ 1 79.0542 6.44
  81.034 C5H5O+ 1 81.0335 5.76
  81.0699 C6H9+ 1 81.0699 -0.25
  83.0482 C5H7O+ 1 83.0491 -10.99
  83.0841 C6H11+ 1 83.0855 -17.12
  85.0654 C5H9O+ 1 85.0648 7.72
  91.0545 C7H7+ 1 91.0542 2.58
  93.0698 C7H9+ 1 93.0699 -0.8
  95.0848 C7H11+ 1 95.0855 -7.66
  103.0544 C8H7+ 1 103.0542 1.78
  105.0696 C8H9+ 1 105.0699 -3.03
  107.0514 C7H7O+ 1 107.0491 21.32
  107.0849 C8H11+ 1 107.0855 -6.17
  108.0597 C7H8O+ 1 108.057 24.95
  109.0652 C7H9O+ 1 109.0648 4.09
  109.1008 C8H13+ 1 109.1012 -3.6
  115.0537 C9H7+ 1 115.0542 -4.73
  117.0694 C9H9+ 1 117.0699 -3.76
  119.0851 C9H11+ 1 119.0855 -3.27
  121.065 C8H9O+ 1 121.0648 1.51
  127.0549 C10H7+ 1 127.0542 5.1
  128.0621 C10H8+ 1 128.0621 0.14
  129.0688 C10H9+ 1 129.0699 -8.25
  130.0775 C10H10+ 1 130.0777 -1.76
  131.049 C9H7O+ 1 131.0491 -1.37
  131.084 C10H11+ 1 131.0855 -11.55
  132.0578 C9H8O+ 1 132.057 6.05
  133.0641 C9H9O+ 1 133.0648 -5.43
  133.1021 C10H13+ 1 133.1012 7.21
  135.044 C8H7O2+ 1 135.0441 -0.08
  135.0809 C9H11O+ 1 135.0804 3.36
  141.0689 C11H9+ 1 141.0699 -6.94
  142.0742 C11H10+ 1 142.0777 -24.36
  145.0657 C10H9O+ 1 145.0648 6.18
  145.0986 C11H13+ 1 145.1012 -17.7
  146.0719 C10H10O+ 1 146.0726 -5.01
  147.0802 C10H11O+ 1 147.0804 -1.64
  149.1312 C11H17+ 1 149.1325 -8.28
  155.0823 C12H11+ 1 155.0855 -20.83
  157.0982 C12H13+ 1 157.1012 -19.22
  158.0726 C11H10O+ 1 158.0726 0.08
  159.081 C11H11O+ 1 159.0804 3.77
  161.1321 C12H17+ 1 161.1325 -2.49
  165.0685 C13H9+ 1 165.0699 -8.33
  169.1031 C13H13+ 1 169.1012 11.25
  171.0801 C12H11O+ 1 171.0804 -1.95
  173.0946 C12H13O+ 1 173.0961 -8.48
  184.084 C13H12O+ 1 184.0883 -23.08
  197.0953 C14H13O+ 1 197.0961 -4.04
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  71.0486 309.3 15
  77.0388 9268.9 462
  78.0446 746.1 37
  79.0547 2020.8 100
  81.034 164.8 8
  81.0699 3019.7 150
  83.0482 156.7 7
  83.0841 230.1 11
  85.0654 248.5 12
  91.0545 12134.1 605
  93.0698 6106.1 304
  95.0848 1245 62
  103.0544 1202.8 60
  105.0696 1890.5 94
  107.0514 407.4 20
  107.0849 1971.1 98
  108.0597 162 8
  109.0652 381.9 19
  109.1008 1081.2 53
  115.0537 1153.8 57
  117.0694 1295.6 64
  119.0851 907 45
  121.065 20014.2 999
  127.0549 340.4 16
  128.0621 329.5 16
  129.0688 135 6
  130.0775 94.2 4
  131.049 109.8 5
  131.084 387.8 19
  132.0578 653.3 32
  133.0641 164.6 8
  133.1021 222.9 11
  135.044 60.2 3
  135.0809 975.7 48
  141.0689 150.8 7
  142.0742 88.8 4
  145.0657 562.8 28
  145.0986 227.2 11
  146.0719 376.8 18
  147.0802 796 39
  149.1312 41.6 2
  155.0823 135.8 6
  157.0982 55.2 2
  158.0726 488.2 24
  159.081 278.5 13
  161.1321 145.4 7
  165.0685 104.5 5
  169.1031 89.1 4
  171.0801 165 8
  173.0946 67.3 3
  184.084 72 3
  197.0953 268.2 13
//