ACCESSION: MSBNK-Antwerp_Univ-METOX_N100111_1273
RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1534
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$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$FOCUSED_ION: BASE_PEAK 301.2169
MS$FOCUSED_ION: PRECURSOR_M/Z 283.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 214209
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$SPLASH: splash10-00di-2900000000-7dfe5dcf491240e2b6b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.88
  79.0549 C6H7+ 1 79.0542 8.12
  81.0705 C6H9+ 1 81.0699 7.88
  91.0538 C7H7+ 1 91.0542 -4.21
  93.0703 C7H9+ 1 93.0699 4.97
  95.0854 C7H11+ 1 95.0855 -1.2
  97.1012 C7H13+ 1 97.1012 0.72
  101.0371 C8H5+ 1 101.0386 -14.66
  103.0533 C8H7+ 1 103.0542 -8.97
  105.07 C8H9+ 1 105.0699 1.09
  107.0853 C8H11+ 1 107.0855 -2.11
  109.1014 C8H13+ 1 109.1012 2.22
  115.0524 C9H7+ 1 115.0542 -15.45
  119.0855 C9H11+ 1 119.0855 -0.04
  121.0648 C8H9O+ 1 121.0648 0.04
  121.1013 C9H13+ 1 121.1012 1.1
  123.1163 C9H15+ 1 123.1168 -4.54
  130.0757 C10H10+ 1 130.0777 -15.19
  131.0511 C9H7O+ 1 131.0491 14.76
  131.0851 C10H11+ 1 131.0855 -3.31
  133.0633 C9H9O+ 1 133.0648 -11.19
  133.1006 C10H13+ 1 133.1012 -3.96
  135.0805 C9H11O+ 1 135.0804 0.67
  135.117 C10H15+ 1 135.1168 1.24
  141.0684 C11H9+ 1 141.0699 -10.78
  143.0864 C11H11+ 1 143.0855 6.34
  145.064 C10H9O+ 1 145.0648 -5.28
  145.1016 C11H13+ 1 145.1012 2.9
  146.0743 C10H10O+ 1 146.0726 11.19
  147.0801 C10H11O+ 1 147.0804 -1.99
  147.1163 C11H15+ 1 147.1168 -3.59
  149.1323 C11H17+ 1 149.1325 -1
  150.1391 C11H18+ 1 150.1403 -7.91
  155.0831 C12H11+ 1 155.0855 -15.64
  157.1017 C12H13+ 1 157.1012 3.18
  158.073 C11H10O+ 1 158.0726 2.45
  159.0803 C11H11O+ 1 159.0804 -0.98
  161.0961 C11H13O+ 1 161.0961 -0.16
  161.131 C12H17+ 1 161.1325 -9.13
  162.1386 C12H18+ 1 162.1403 -10.42
  163.1111 C11H15O+ 1 163.1117 -4.22
  163.148 C12H19+ 1 163.1481 -0.8
  167.0839 C13H11+ 1 167.0855 -9.73
  171.0793 C12H11O+ 1 171.0804 -6.51
  173.0963 C12H13O+ 1 173.0961 1.21
  175.1114 C12H15O+ 1 175.1117 -2.23
  175.151 C13H19+ 1 175.1481 16.24
  185.0964 C13H13O+ 1 185.0961 1.84
  187.1139 C13H15O+ 1 187.1117 11.42
  188.1208 C13H16O+ 1 188.1196 6.62
  189.1283 C13H17O+ 1 189.1274 5.01
  198.1068 C14H14O+ 1 198.1039 14.36
  199.1084 C14H15O+ 1 199.1117 -16.65
  212.1156 C15H16O+ 1 212.1196 -18.76
  227.1404 C16H19O+ 1 227.143 -11.71
  255.1704 C18H23O+ 1 255.1743 -15.29
  283.2029 C20H27O+ 1 283.2056 -9.57
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  77.0383 1811.3 85
  79.0549 1231.5 58
  81.0705 1935.1 91
  91.0538 2768.8 130
  93.0703 2650.3 124
  95.0854 1806.5 85
  97.1012 85.8 4
  101.0371 91.3 4
  103.0533 144 6
  105.07 1376.5 64
  107.0853 3624.5 170
  109.1014 218.8 10
  115.0524 338.3 15
  119.0855 1302.3 61
  121.0648 21196 999
  121.1013 1957.4 92
  123.1163 387 18
  130.0757 250.1 11
  131.0511 208.4 9
  131.0851 106.7 5
  133.0633 54.3 2
  133.1006 250 11
  135.0805 1453.4 68
  135.117 324.6 15
  141.0684 47.1 2
  143.0864 289.8 13
  145.064 307.4 14
  145.1016 171.6 8
  146.0743 89 4
  147.0801 1374 64
  147.1163 322.8 15
  149.1323 4205.7 198
  150.1391 266.4 12
  155.0831 221.9 10
  157.1017 416.8 19
  158.073 236.4 11
  159.0803 493.1 23
  161.0961 712.6 33
  161.131 449 21
  162.1386 102.9 4
  163.1111 206 9
  163.148 679.2 32
  167.0839 97.4 4
  171.0793 79.1 3
  173.0963 1583.2 74
  175.1114 213 10
  175.151 159.4 7
  185.0964 210.1 9
  187.1139 264.7 12
  188.1208 221.3 10
  189.1283 212.9 10
  198.1068 146.6 6
  199.1084 106.3 5
  212.1156 56.9 2
  227.1404 36.7 1
  255.1704 47.9 2
  283.2029 261.4 12
//