ACCESSION: MSBNK-Antwerp_Univ-METOX_N100106_EF88
RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1645
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min
AC$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$FOCUSED_ION: BASE_PEAK 301.2173
MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 376302
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$SPLASH: splash10-00di-2900000000-3af2bf7a21cf2301053b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0496 C4H7O+ 1 71.0491 5.77
  77.039 C6H5+ 1 77.0386 5.33
  79.0545 C6H7+ 1 79.0542 3.78
  81.07 C6H9+ 1 81.0699 1.06
  83.0502 C5H7O+ 1 83.0491 12.8
  83.0863 C6H11+ 1 83.0855 8.96
  85.0637 C5H9O+ 1 85.0648 -12.62
  91.054 C7H7+ 1 91.0542 -2.41
  93.0693 C7H9+ 1 93.0699 -5.89
  95.0852 C7H11+ 1 95.0855 -3.35
  103.0522 C8H7+ 1 103.0542 -19.35
  105.0705 C8H9+ 1 105.0699 5.54
  107.0852 C8H11+ 1 107.0855 -2.65
  109.1003 C8H13+ 1 109.1012 -7.9
  115.054 C9H7+ 1 115.0542 -1.57
  117.0679 C9H9+ 1 117.0699 -16.71
  119.0857 C9H11+ 1 119.0855 1.85
  121.0648 C8H9O+ 1 121.0648 0.36
  121.0998 C9H13+ 1 121.1012 -11.66
  123.079 C8H11O+ 1 123.0804 -11.85
  123.1182 C9H15+ 1 123.1168 11.3
  125.0953 C8H13O+ 1 125.0961 -6.34
  127.0559 C10H7+ 1 127.0542 12.87
  131.0461 C9H7O+ 1 131.0491 -23.05
  131.0866 C10H11+ 1 131.0855 7.97
  133.0644 C9H9O+ 1 133.0648 -3.08
  133.1006 C10H13+ 1 133.1012 -4.18
  135.0799 C9H11O+ 1 135.0804 -3.84
  135.116 C10H15+ 1 135.1168 -6.44
  136.0866 C9H12O+ 1 136.0883 -12.26
  137.0585 C8H9O2+ 1 137.0597 -8.88
  143.0839 C11H11+ 1 143.0855 -11.05
  144.0572 C10H8O+ 1 144.057 1.7
  145.0644 C10H9O+ 1 145.0648 -2.51
  145.1001 C11H13+ 1 145.1012 -7.62
  146.0735 C10H10O+ 1 146.0726 5.72
  147.08 C10H11O+ 1 147.0804 -2.66
  147.1168 C11H15+ 1 147.1168 -0.14
  149.1326 C11H17+ 1 149.1325 0.74
  150.1368 C11H18+ 1 150.1403 -23.54
  155.0855 C12H11+ 1 155.0855 -0.01
  157.0679 C11H9O+ 1 157.0648 19.91
  157.1001 C12H13+ 1 157.1012 -6.78
  158.0751 C11H10O+ 1 158.0726 15.6
  159.0791 C11H11O+ 1 159.0804 -8.12
  159.1161 C12H15+ 1 159.1168 -4.83
  160.1208 C12H16+ 1 160.1247 -23.79
  161.0967 C11H13O+ 1 161.0961 4.02
  161.1322 C12H17+ 1 161.1325 -2.02
  163.1482 C12H19+ 1 163.1481 0.24
  171.0794 C12H11O+ 1 171.0804 -6.16
  173.096 C12H13O+ 1 173.0961 -0.35
  175.1157 C12H15O+ 1 175.1117 22.72
  175.1471 C13H19+ 1 175.1481 -5.59
  177.0899 C11H13O2+ 1 177.091 -6.11
  185.0959 C13H13O+ 1 185.0961 -1.28
  185.1337 C14H17+ 1 185.1325 6.69
  187.1109 C13H15O+ 1 187.1117 -4.68
  189.1263 C13H17O+ 1 189.1274 -5.75
  199.11 C14H15O+ 1 199.1117 -8.91
  201.1286 C14H17O+ 1 201.1274 6
  213.1232 C15H17O+ 1 213.1274 -19.82
  215.145 C15H19O+ 1 215.143 9.15
  227.1422 C16H19O+ 1 227.143 -3.7
  228.1471 C16H20O+ 1 228.1509 -16.7
  243.1768 C17H23O+ 1 243.1743 10.03
  283.2068 C20H27O+ 1 283.2056 4.06
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  71.0496 648.8 16
  77.039 1374 35
  79.0545 1434.1 37
  81.07 3603.1 93
  83.0502 187.7 4
  83.0863 128.7 3
  85.0637 97.4 2
  91.054 1617.3 41
  93.0693 7195.3 185
  95.0852 2344.2 60
  103.0522 196.4 5
  105.0705 1381.2 35
  107.0852 4931.5 127
  109.1003 1810.9 46
  115.054 472.1 12
  117.0679 136.4 3
  119.0857 1664.7 43
  121.0648 38660.2 999
  121.0998 2506.5 64
  123.079 164.3 4
  123.1182 567.3 14
  125.0953 221.2 5
  127.0559 69.4 1
  131.0461 86 2
  131.0866 255.2 6
  133.0644 460 11
  133.1006 673.9 17
  135.0799 1636.8 42
  135.116 337.2 8
  136.0866 56.9 1
  137.0585 81 2
  143.0839 65.4 1
  144.0572 69.7 1
  145.0644 702.2 18
  145.1001 49 1
  146.0735 147 3
  147.08 2345.3 60
  147.1168 484.5 12
  149.1326 9609.5 248
  150.1368 822 21
  155.0855 68.3 1
  157.0679 124.8 3
  157.1001 103.3 2
  158.0751 175.4 4
  159.0791 594.1 15
  159.1161 116.3 3
  160.1208 144.6 3
  161.0967 1113.6 28
  161.1322 864.8 22
  163.1482 1597.4 41
  171.0794 172.8 4
  173.096 2252.6 58
  175.1157 523.4 13
  175.1471 317.2 8
  177.0899 43.9 1
  185.0959 90.3 2
  185.1337 135.8 3
  187.1109 1071.1 27
  189.1263 250.3 6
  199.11 266.6 6
  201.1286 261 6
  213.1232 223.5 5
  215.145 92.3 2
  227.1422 459 11
  228.1471 161.2 4
  243.1768 98.7 2
  283.2068 329.3 8
//