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MassBank Record: MSBNK-LCSB-LU107202

17-Methyltestosterone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU107202
RECORD_TITLE: 17-Methyltestosterone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1072
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9487
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9483
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 17-Methyltestosterone
CH$NAME: Methyltestosterone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H30O2
CH$EXACT_MASS: 302.2246
CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C20H30O2/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/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
CH$LINK: CAS 58-18-4
CH$LINK: CHEBI 27436
CH$LINK: KEGG C07198
CH$LINK: LIPIDMAPS LMST02020029
CH$LINK: PUBCHEM CID:6010
CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N
CH$LINK: CHEMSPIDER 5788

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.150 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4887982.8125
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 2.99.2

PK$SPLASH: splash10-0udj-5968000000-f06861c4fda459385929
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.59
  69.07 C5H9+ 1 69.0699 1.13
  71.0492 C4H7O+ 1 71.0491 0.71
  79.0541 C6H7+ 1 79.0542 -1.31
  81.0699 C6H9+ 1 81.0699 -0.31
  83.0491 C5H7O+ 1 83.0491 0.09
  83.0855 C6H11+ 1 83.0855 -0.19
  85.0648 C5H9O+ 1 85.0648 -0.08
  93.0699 C7H9+ 1 93.0699 -0.12
  95.0856 C7H11+ 1 95.0855 0.26
  97.0648 C6H9O+ 1 97.0648 0.41
  99.0805 C6H11O+ 1 99.0804 0.15
  105.07 C8H9+ 1 105.0699 0.91
  107.0492 C7H7O+ 1 107.0491 0.27
  107.0855 C8H11+ 1 107.0855 0.19
  109.0648 C7H9O+ 1 109.0648 0.48
  109.1012 C8H13+ 1 109.1012 0.06
  111.0805 C7H11O+ 1 111.0804 0.69
  119.0856 C9H11+ 1 119.0855 0.2
  121.0649 C8H9O+ 1 121.0648 0.65
  121.1013 C9H13+ 1 121.1012 0.64
  123.0804 C8H11O+ 1 123.0804 -0.36
  123.1169 C9H15+ 1 123.1168 0.37
  131.0856 C10H11+ 1 131.0855 0.73
  133.1011 C10H13+ 1 133.1012 -0.38
  135.0803 C9H11O+ 1 135.0804 -0.84
  135.1168 C10H15+ 1 135.1168 -0.11
  137.096 C9H13O+ 1 137.0961 -0.67
  137.1325 C10H17+ 1 137.1325 -0.07
  143.0855 C11H11+ 1 143.0855 -0.38
  145.1012 C11H13+ 1 145.1012 0.3
  147.0809 C10H11O+ 1 147.0804 3.2
  147.1168 C11H15+ 1 147.1168 0.03
  149.0962 C10H13O+ 1 149.0961 0.54
  149.1325 C11H17+ 1 149.1325 0.17
  151.1117 C10H15O+ 1 151.1117 -0.03
  155.0854 C12H11+ 1 155.0855 -0.5
  157.1011 C12H13+ 1 157.1012 -0.55
  159.1168 C12H15+ 1 159.1168 -0.21
  161.096 C11H13O+ 1 161.0961 -0.59
  161.1326 C12H17+ 1 161.1325 0.78
  163.1117 C11H15O+ 1 163.1117 -0.08
  163.1481 C12H19+ 1 163.1481 0.06
  169.101 C13H13+ 1 169.1012 -1.3
  171.1168 C13H15+ 1 171.1168 -0.44
  173.1326 C13H17+ 1 173.1325 0.92
  175.1117 C12H15O+ 1 175.1117 -0.31
  175.1482 C13H19+ 1 175.1481 0.16
  177.1275 C12H17O+ 1 177.1274 0.59
  177.1638 C13H21+ 1 177.1638 0.19
  183.1167 C14H15+ 1 183.1168 -0.63
  185.1325 C14H17+ 1 185.1325 0.08
  187.1483 C14H19+ 1 187.1481 0.94
  189.1273 C13H17O+ 1 189.1274 -0.36
  189.1638 C14H21+ 1 189.1638 0.32
  191.1432 C13H19O+ 1 191.143 1.05
  197.1329 C15H17+ 1 197.1325 2.12
  199.1483 C15H19+ 1 199.1481 0.62
  201.1275 C14H17O+ 1 201.1274 0.48
  201.164 C15H21+ 1 201.1638 1.05
  203.1431 C14H19O+ 1 203.143 0.38
  203.1795 C15H23+ 1 203.1794 0.26
  211.1482 C16H19+ 1 211.1481 0.16
  213.1637 C16H21+ 1 213.1638 -0.22
  215.1426 C15H19O+ 1 215.143 -2.25
  215.1797 C16H23+ 1 215.1794 1.47
  217.1589 C15H21O+ 1 217.1587 0.98
  225.1635 C17H21+ 1 225.1638 -1.13
  227.1795 C17H23+ 1 227.1794 0.21
  229.1587 C16H21O+ 1 229.1587 0.1
  239.1795 C18H23+ 1 239.1794 0.48
  241.1952 C18H25+ 1 241.1951 0.59
  243.1746 C17H23O+ 1 243.1743 0.92
  243.2105 C18H27+ 1 243.2107 -0.94
  245.19 C17H25O+ 1 245.19 0.02
  267.2107 C20H27+ 1 267.2107 0.07
  285.2214 C20H29O+ 1 285.2213 0.29
  303.2319 C20H31O2+ 1 303.2319 0.25
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  67.0543 4040.2 2
  69.07 6082.7 3
  71.0492 4183.3 2
  79.0541 8196.4 4
  81.0699 25640.2 12
  83.0491 62837 31
  83.0855 6773.9 3
  85.0648 17696 8
  93.0699 15753.6 7
  95.0856 111746.1 56
  97.0648 1106050 560
  99.0805 11162.8 5
  105.07 11889.5 6
  107.0492 2745.9 1
  107.0855 50916.8 25
  109.0648 697548.1 353
  109.1012 54130.5 27
  111.0805 8299 4
  119.0856 28138 14
  121.0649 29744.2 15
  121.1013 66059 33
  123.0804 60977.4 30
  123.1169 10471 5
  131.0856 8783.8 4
  133.1011 35666.3 18
  135.0803 5283.3 2
  135.1168 53870 27
  137.096 10702.9 5
  137.1325 12031.4 6
  143.0855 7286.8 3
  145.1012 30792 15
  147.0809 3130.6 1
  147.1168 30420 15
  149.0962 11370.3 5
  149.1325 32653.6 16
  151.1117 13799 6
  155.0854 4946.6 2
  157.1011 18204.7 9
  159.1168 73928.6 37
  161.096 8773.6 4
  161.1326 50122.9 25
  163.1117 25273.7 12
  163.1481 34648.9 17
  169.101 4213.4 2
  171.1168 29471.1 14
  173.1326 40267.8 20
  175.1117 14674.5 7
  175.1482 50429.7 25
  177.1275 76154.2 38
  177.1638 96347.8 48
  183.1167 8358.9 4
  185.1325 43444.3 22
  187.1483 24034.8 12
  189.1273 19456.8 9
  189.1638 224557.3 113
  191.1432 17349.5 8
  197.1329 16720.7 8
  199.1483 24337.5 12
  201.1275 4640.4 2
  201.164 46832.3 23
  203.1431 10683.1 5
  203.1795 63018 31
  211.1482 70590.9 35
  213.1637 6628.8 3
  215.1426 15382.9 7
  215.1797 31091.1 15
  217.1589 6025.7 3
  225.1635 28994.8 14
  227.1795 145058.1 73
  229.1587 46715.2 23
  239.1795 9126.2 4
  241.1952 9789.8 4
  243.1746 18880 9
  243.2105 7345.2 3
  245.19 114697.1 58
  267.2107 314935.8 159
  285.2214 608114.2 308
  303.2319 1971582.1 999
//

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