ACCESSION: MSBNK-Antwerp_Univ-METOX_N100106_F638
RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1166
AC$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 301.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 414779
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$SPLASH: splash10-00dj-1910000000-57c1f9811d52cda7d5a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.049 C4H7O+ 1 71.0491 -1.95
  77.0381 C6H5+ 1 77.0386 -6.51
  78.0446 C6H6+ 1 78.0464 -23.7
  79.0549 C6H7+ 1 79.0542 9.01
  81.0706 C6H9+ 1 81.0699 8.32
  85.0653 C5H9O+ 1 85.0648 5.92
  91.0545 C7H7+ 1 91.0542 2.87
  93.0696 C7H9+ 1 93.0699 -3.23
  95.0855 C7H11+ 1 95.0855 -0.73
  105.0705 C8H9+ 1 105.0699 6.03
  107.0853 C8H11+ 1 107.0855 -1.8
  109.0632 C7H9O+ 1 109.0648 -14.33
  109.1004 C8H13+ 1 109.1012 -7.41
  111.0801 C7H11O+ 1 111.0804 -2.76
  119.0866 C9H11+ 1 119.0855 8.82
  121.0651 C8H9O+ 1 121.0648 2.72
  121.1009 C9H13+ 1 121.1012 -2.28
  122.107 C9H14+ 1 122.109 -16.53
  123.0787 C8H11O+ 1 123.0804 -14.22
  123.1166 C9H15+ 1 123.1168 -1.52
  125.0953 C8H13O+ 1 125.0961 -6.54
  132.0593 C9H8O+ 1 132.057 17.5
  133.0639 C9H9O+ 1 133.0648 -7
  133.1015 C10H13+ 1 133.1012 2.1
  135.0798 C9H11O+ 1 135.0804 -4.53
  135.1173 C10H15+ 1 135.1168 3.46
  137.0596 C8H9O2+ 1 137.0597 -0.88
  141.0729 C11H9+ 1 141.0699 21.49
  145.0639 C10H9O+ 1 145.0648 -5.92
  145.1011 C11H13+ 1 145.1012 -0.46
  146.0735 C10H10O+ 1 146.0726 5.94
  147.0808 C10H11O+ 1 147.0804 2.19
  147.1167 C11H15+ 1 147.1168 -0.75
  148.0863 C10H12O+ 1 148.0883 -13.58
  149.1328 C11H17+ 1 149.1325 2.39
  159.0809 C11H11O+ 1 159.0804 2.93
  159.1158 C12H15+ 1 159.1168 -6.4
  161.0961 C11H13O+ 1 161.0961 -0.21
  161.132 C12H17+ 1 161.1325 -2.83
  163.1484 C12H19+ 1 163.1481 1.93
  164.1549 C12H20+ 1 164.156 -6.2
  167.1431 C11H19O+ 1 167.143 0.19
  169.0627 C12H9O+ 1 169.0648 -12.48
  171.0811 C12H11O+ 1 171.0804 4.03
  172.0903 C12H12O+ 1 172.0883 12.06
  173.0959 C12H13O+ 1 173.0961 -0.85
  175.1127 C12H15O+ 1 175.1117 5.23
  175.149 C13H19+ 1 175.1481 4.81
  177.0917 C11H13O2+ 1 177.091 3.74
  187.1119 C13H15O+ 1 187.1117 0.72
  189.1265 C13H17O+ 1 189.1274 -4.79
  189.1616 C14H21+ 1 189.1638 -11.39
  193.1601 C13H21O+ 1 193.1587 7.16
  198.1037 C14H14O+ 1 198.1039 -1.01
  199.1097 C14H15O+ 1 199.1117 -10.13
  201.1282 C14H17O+ 1 201.1274 4.2
  213.1263 C15H17O+ 1 213.1274 -5.12
  214.1316 C15H18O+ 1 214.1352 -16.75
  227.1429 C16H19O+ 1 227.143 -0.62
  228.1486 C16H20O+ 1 228.1509 -10.03
  231.1761 C16H23O+ 1 231.1743 7.45
  243.1755 C17H23O+ 1 243.1743 4.96
  246.1424 C19H18+ 1 246.1403 8.49
  255.1715 C18H23O+ 1 255.1743 -11.15
  265.1964 C20H25+ 1 265.1951 4.95
  272.177 C18H24O2+ 1 272.1771 -0.48
  283.2057 C20H27O+ 1 283.2056 0.11
  284.2097 C20H28O+ 1 284.2135 -13.14
  301.2174 C20H29O2+ 1 301.2162 3.96
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  71.049 375.4 13
  77.0381 728 26
  78.0446 81.3 3
  79.0549 213 7
  81.0706 2233.5 82
  85.0653 99.2 3
  91.0545 968.8 35
  93.0696 2553.1 94
  95.0855 2430.6 89
  105.0705 445.3 16
  107.0853 1974.4 72
  109.0632 155.3 5
  109.1004 1336.4 49
  111.0801 239.5 8
  119.0866 412.7 15
  121.0651 27074.8 999
  121.1009 3261.1 120
  122.107 114 4
  123.0787 173.4 6
  123.1166 996 36
  125.0953 51.2 1
  132.0593 58.1 2
  133.0639 1275 47
  133.1015 209.2 7
  135.0798 1305.2 48
  135.1173 1378.7 50
  137.0596 659.2 24
  141.0729 169.9 6
  145.0639 159.4 5
  145.1011 98.2 3
  146.0735 266.1 9
  147.0808 3269.2 120
  147.1167 243.3 8
  148.0863 160.1 5
  149.1328 23263.5 858
  159.0809 1183.2 43
  159.1158 124.2 4
  161.0961 1898.4 70
  161.132 2427.9 89
  163.1484 1769.3 65
  164.1549 142 5
  167.1431 143.9 5
  169.0627 118.8 4
  171.0811 165 6
  172.0903 126.1 4
  173.0959 3134.9 115
  175.1127 223.3 8
  175.149 1222.8 45
  177.0917 44 1
  187.1119 1179.6 43
  189.1265 195.2 7
  189.1616 113.7 4
  193.1601 105.1 3
  198.1037 150 5
  199.1097 198.5 7
  201.1282 585.4 21
  213.1263 1010.7 37
  214.1316 58.3 2
  227.1429 1169.1 43
  228.1486 290.1 10
  231.1761 111 4
  243.1755 349.8 12
  246.1424 119.3 4
  255.1715 255 9
  265.1964 104.5 3
  272.177 119.2 4
  283.2057 8376.1 309
  284.2097 149.8 5
  301.2174 6558.1 241
//