This website uses technical necessary cookies (e.g. session ID) and in addition the Matomo web analytics tool. Matomo enables us to evaluate the use of our website in compliance with GDPR (Directive 95/46/EC). Data Privacy Policy
This banner can be opend with the 'Data Privacy'-button. Your consent to the use of Matomo can be revoked any time. To make that choice, please un-check below.

MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Antwerp_Univ-METOX_N100106_EF88

Methandrostenolone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+

Mass Spectrum
100.0150.0200.0250.0300.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

Imprint Feedback
system version 2.2.8

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Tillmann G. Fischer

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo