MassBank Record: SM873001



 Testosterone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM873001
RECORD_TITLE: Testosterone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8730

CH$NAME: Testosterone CH$NAME: 17-Hydroxyandrost-4-en-3-one CH$NAME: 17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H28O2 CH$EXACT_MASS: 288.20893 CH$SMILES: CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3 CH$LINK: CAS 58-22-0 CH$LINK: PUBCHEM CID:5408 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5215
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.482 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.2159 MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000j-6690000000-9d018a9a0c5b30d7bf71 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0543 C5H7+ 1 67.0542 1.75 69.07 C5H9+ 1 69.0699 1.06 79.0542 C6H7+ 1 79.0542 0.14 81.0699 C6H9+ 1 81.0699 0.28 83.0492 C5H7O+ 1 83.0491 0.25 85.0648 C5H9O+ 1 85.0648 0.41 91.0542 C7H7+ 1 91.0542 0.08 93.0699 C7H9+ 1 93.0699 -0.04 95.0492 C6H7O+ 1 95.0491 0.36 95.0855 C7H11+ 1 95.0855 0.19 97.0648 C6H9O+ 1 97.0648 0.1 105.0699 C8H9+ 1 105.0699 0.19 107.0493 C7H7O+ 1 107.0491 1.06 107.0856 C8H11+ 1 107.0855 0.27 109.0648 C7H9O+ 1 109.0648 0.14 117.07 C9H9+ 1 117.0699 1.06 119.0856 C9H11+ 1 119.0855 0.41 121.0648 C8H9O+ 1 121.0648 -0.33 121.1012 C9H13+ 1 121.1012 0.29 123.0805 C8H11O+ 1 123.0804 0.25 129.07 C10H9+ 1 129.0699 1.11 131.0855 C10H11+ 1 131.0855 0.13 133.1013 C10H13+ 1 133.1012 0.56 135.0806 C9H11O+ 1 135.0804 1.04 135.1168 C10H15+ 1 135.1168 -0.37 137.096 C9H13O+ 1 137.0961 -0.58 143.0855 C11H11+ 1 143.0855 0.06 145.1011 C11H13+ 1 145.1012 -0.26 147.1168 C11H15+ 1 147.1168 -0.16 149.0961 C10H13O+ 1 149.0961 0.39 149.1326 C11H17+ 1 149.1325 0.84 155.0856 C12H11+ 1 155.0855 0.67 157.1013 C12H13+ 1 157.1012 0.8 159.1169 C12H15+ 1 159.1168 0.45 161.0963 C11H13O+ 1 161.0961 1.21 161.1324 C12H17+ 1 161.1325 -0.17 163.1118 C11H15O+ 1 163.1117 0.3 163.1481 C12H19+ 1 163.1481 -0.22 169.1012 C13H13+ 1 169.1012 0.27 171.1168 C13H15+ 1 171.1168 0.13 173.1325 C13H17+ 1 173.1325 0.09 175.1119 C12H15O+ 1 175.1117 0.96 175.1482 C13H19+ 1 175.1481 0.21 177.1274 C12H17O+ 1 177.1274 0.13 183.1165 C14H15+ 1 183.1168 -1.82 185.1326 C14H17+ 1 185.1325 0.88 187.1482 C14H19+ 1 187.1481 0.17 189.1273 C13H17O+ 1 189.1274 -0.55 189.1641 C14H21+ 1 189.1638 1.5 197.1325 C15H17+ 1 197.1325 0.2 199.1482 C15H19+ 1 199.1481 0.24 201.1638 C15H21+ 1 201.1638 -0.1 211.1481 C16H19+ 1 211.1481 -0.09 213.1638 C16H21+ 1 213.1638 -0.11 215.1431 C15H19O+ 1 215.143 0.05 219.1744 C15H23O+ 1 219.1743 0.14 225.1639 C17H21+ 1 225.1638 0.64 227.1797 C17H23+ 1 227.1794 1.16 243.2107 C18H27+ 1 243.2107 -0.18 253.1951 C19H25+ 1 253.1951 0.16 271.2058 C19H27O+ 1 271.2056 0.49 289.2163 C19H29O2+ 1 289.2162 0.18 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 67.0543 1223732.2 7 69.07 939374.6 5 79.0542 3872160.2 24 81.0699 5142792 32 83.0492 4755417.5 29 85.0648 169297.6 1 91.0542 1301948.4 8 93.0699 3668721.8 22 95.0492 343906.8 2 95.0855 3702892.8 23 97.0648 96674160 601 105.0699 2105386.8 13 107.0493 284720.5 1 107.0856 2383804 14 109.0648 76927896 478 117.07 374174.6 2 119.0856 2511104.2 15 121.0648 973757.6 6 121.1012 2058930.8 12 123.0805 6578774.5 40 129.07 172203.6 1 131.0855 1387347.2 8 133.1013 1799651.8 11 135.0806 166512 1 135.1168 984942.6 6 137.096 303405.4 1 143.0855 1051379.2 6 145.1011 2082168.8 12 147.1168 2044828 12 149.0961 451298.8 2 149.1326 666943.4 4 155.0856 356537 2 157.1013 1635319.1 10 159.1169 2185679.2 13 161.0963 336203.2 2 161.1324 1300539.9 8 163.1118 1118181.4 6 163.1481 453532.6 2 169.1012 347874.6 2 171.1168 1579531.8 9 173.1325 987236.8 6 175.1119 531248.7 3 175.1482 1891875 11 177.1274 899222.2 5 183.1165 624187.8 3 185.1326 793901.4 4 187.1482 1955872.4 12 189.1273 520748.1 3 189.1641 1190914.5 7 197.1325 1338265.6 8 199.1482 1456633.2 9 201.1638 999869.5 6 211.1481 1213665.6 7 213.1638 1807748.1 11 215.1431 343637.8 2 219.1744 365600.6 2 225.1639 492862 3 227.1797 607185.4 3 243.2107 345980.9 2 253.1951 6305178.5 39 271.2058 5955988.5 37 289.2163 160475136 999 //