ACCESSION: MSBNK-Antwerp_Univ-METOX_N100112_E098
RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-897
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$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$FOCUSED_ION: BASE_PEAK 301.2172
MS$FOCUSED_ION: PRECURSOR_M/Z 283.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 223735
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$SPLASH: splash10-00dj-1910000000-96a10b18c81dbfd8af5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0398 C6H5+ 1 77.0386 15.56
  79.0533 C6H7+ 1 79.0542 -11.77
  81.0705 C6H9+ 1 81.0699 8.1
  83.086 C6H11+ 1 83.0855 6.19
  91.0548 C7H7+ 1 91.0542 6.46
  93.0711 C7H9+ 1 93.0699 13.53
  95.0859 C7H11+ 1 95.0855 4.1
  97.1023 C7H13+ 1 97.1012 11.18
  103.0529 C8H7+ 1 103.0542 -12.64
  105.0707 C8H9+ 1 105.0699 7.48
  107.0857 C8H11+ 1 107.0855 1.87
  108.0915 C8H12+ 1 108.0934 -17.24
  109.0997 C8H13+ 1 109.1012 -13.79
  119.0854 C9H11+ 1 119.0855 -1.22
  121.065 C8H9O+ 1 121.0648 1.8
  121.1011 C9H13+ 1 121.1012 -0.91
  123.1172 C9H15+ 1 123.1168 3.22
  129.0724 C10H9+ 1 129.0699 19.31
  133.0669 C9H9O+ 1 133.0648 15.49
  133.1012 C10H13+ 1 133.1012 0.49
  135.0798 C9H11O+ 1 135.0804 -4.6
  135.1161 C10H15+ 1 135.1168 -5.2
  143.0841 C11H11+ 1 143.0855 -9.85
  145.0642 C10H9O+ 1 145.0648 -3.92
  145.1017 C11H13+ 1 145.1012 3.66
  146.0736 C10H10O+ 1 146.0726 6.43
  147.08 C10H11O+ 1 147.0804 -3.05
  147.1178 C11H15+ 1 147.1168 6.29
  149.1325 C11H17+ 1 149.1325 0.05
  150.1371 C11H18+ 1 150.1403 -21.64
  151.1454 C11H19+ 1 151.1481 -17.83
  153.0672 C12H9+ 1 153.0699 -17.52
  155.0866 C12H11+ 1 155.0855 6.79
  158.0711 C11H10O+ 1 158.0726 -9.83
  159.0814 C11H11O+ 1 159.0804 6
  161.0952 C11H13O+ 1 161.0961 -5.52
  161.132 C12H17+ 1 161.1325 -2.87
  162.1365 C12H18+ 1 162.1403 -23.67
  163.1483 C12H19+ 1 163.1481 0.94
  173.0961 C12H13O+ 1 173.0961 -0.01
  175.1105 C12H15O+ 1 175.1117 -7.02
  175.1479 C13H19+ 1 175.1481 -1.06
  187.1116 C13H15O+ 1 187.1117 -1.02
  199.1103 C14H15O+ 1 199.1117 -7.3
  201.1277 C14H17O+ 1 201.1274 1.44
  213.1281 C15H17O+ 1 213.1274 3.21
  213.1662 C16H21+ 1 213.1638 11.47
  215.1398 C15H19O+ 1 215.143 -15.24
  223.1487 C17H19+ 1 223.1481 2.7
  227.1421 C16H19O+ 1 227.143 -4.14
  251.1824 C19H23+ 1 251.1794 11.98
  265.1962 C20H25+ 1 265.1951 4.07
  283.2064 C20H27O+ 1 283.2056 2.55
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  77.0398 675.7 45
  79.0533 128.1 8
  81.0705 1436.3 95
  83.086 209.5 13
  91.0548 1332.1 88
  93.0711 959.1 63
  95.0859 2054.8 136
  97.1023 474.5 31
  103.0529 102 6
  105.0707 788.8 52
  107.0857 2493 166
  108.0915 49.8 3
  109.0997 353.5 23
  119.0854 493.4 32
  121.065 14996.6 999
  121.1011 1564.2 104
  123.1172 762.9 50
  129.0724 255.6 17
  133.0669 107.1 7
  133.1012 271 18
  135.0798 1993.2 132
  135.1161 722.5 48
  143.0841 188.3 12
  145.0642 216.3 14
  145.1017 138.6 9
  146.0736 66.1 4
  147.08 1478.2 98
  147.1178 163.2 10
  149.1325 10957.2 729
  150.1371 666 44
  151.1454 111.5 7
  153.0672 98.5 6
  155.0866 46.3 3
  158.0711 134.4 8
  159.0814 679.3 45
  161.0952 153.9 10
  161.132 946.9 63
  162.1365 104.6 6
  163.1483 2368.8 157
  173.0961 3131.7 208
  175.1105 238.1 15
  175.1479 791.2 52
  187.1116 609 40
  199.1103 199.5 13
  201.1277 181.3 12
  213.1281 177.7 11
  213.1662 111.6 7
  215.1398 216 14
  223.1487 130.7 8
  227.1421 430.4 28
  251.1824 73 4
  265.1962 54.2 3
  283.2064 4831.1 321
//