ACCESSION: MSBNK-UFZ-UF416004
RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4160

CH$NAME: Testosterone
CH$NAME: (8R,9S,10R,13S,14S,17S)-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$EXACT_MASS: 288.2089
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
CH$LINK: CAS 58-22-0
CH$LINK: CHEBI 17347
CH$LINK: KEGG D00075
CH$LINK: LIPIDMAPS LMST02020002
CH$LINK: PUBCHEM CID:6013
CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N
CH$LINK: CHEMSPIDER 5791
CH$LINK: COMPTOX DTXSID8022371

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.975 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 289.2153
MS$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 2.2.1

PK$SPLASH: splash10-0uka-2790000000-dcd6839af64c3ef6006e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.049 C5H7O+ 1 83.0491 -2.26
  91.0541 C7H7+ 1 91.0542 -1.13
  93.0697 C7H9+ 1 93.0699 -2.15
  95.0854 C7H11+ 1 95.0855 -1.28
  97.0646 C6H9O+ 1 97.0648 -1.9
  105.0697 C8H9+ 1 105.0699 -1.5
  107.0852 C8H11+ 1 107.0855 -2.81
  109.0646 C7H9O+ 1 109.0648 -1.97
  109.101 C8H13+ 1 109.1012 -1.84
  117.0697 C9H9+ 1 117.0699 -1.84
  119.0853 C9H11+ 1 119.0855 -1.92
  121.0645 C8H9O+ 1 121.0648 -2.5
  121.101 C9H13+ 1 121.1012 -1.32
  123.0802 C8H11O+ 1 123.0804 -1.65
  123.1164 C9H15+ 1 123.1168 -3.46
  129.0694 C10H9+ 1 129.0699 -3.51
  131.0853 C10H11+ 1 131.0855 -2.11
  133.1011 C10H13+ 1 133.1012 -0.63
  135.1166 C10H15+ 1 135.1168 -1.69
  137.0963 C9H13O+ 1 137.0961 1.78
  143.0853 C11H11+ 1 143.0855 -1.78
  145.101 C11H13+ 1 145.1012 -1.51
  147.1167 C11H15+ 1 147.1168 -1.14
  149.0961 C10H13O+ 1 149.0961 -0.11
  149.1322 C11H17+ 1 149.1325 -1.6
  151.1111 C10H15O+ 1 151.1117 -4.23
  155.0852 C12H11+ 1 155.0855 -1.8
  157.101 C12H13+ 1 157.1012 -1.18
  159.1166 C12H15+ 1 159.1168 -1.15
  161.0956 C11H13O+ 1 161.0961 -2.95
  161.1323 C12H17+ 1 161.1325 -0.92
  163.1115 C11H15O+ 1 163.1117 -1.57
  163.148 C12H19+ 1 163.1481 -0.78
  169.1007 C13H13+ 1 169.1012 -2.74
  171.1166 C13H15+ 1 171.1168 -1.15
  173.1323 C13H17+ 1 173.1325 -1.19
  175.1116 C12H15O+ 1 175.1117 -0.58
  175.1479 C13H19+ 1 175.1481 -1.24
  177.1273 C12H17O+ 1 177.1274 -0.8
  183.1166 C14H15+ 1 183.1168 -1.25
  185.1322 C14H17+ 1 185.1325 -1.37
  187.1479 C14H19+ 1 187.1481 -1.33
  189.1272 C13H17O+ 1 189.1274 -1.24
  189.1635 C14H21+ 1 189.1638 -1.29
  191.1431 C13H19O+ 1 191.143 0.06
  197.1322 C15H17+ 1 197.1325 -1.3
  199.148 C15H19+ 1 199.1481 -0.79
  201.127 C14H17O+ 1 201.1274 -1.99
  201.1635 C15H21+ 1 201.1638 -1.28
  203.1425 C14H19O+ 1 203.143 -2.53
  211.1479 C16H19+ 1 211.1481 -1.08
  213.1635 C16H21+ 1 213.1638 -1.18
  215.1428 C15H19O+ 1 215.143 -1.16
  217.158 C15H21O+ 1 217.1587 -3.15
  219.1741 C15H23O+ 1 219.1743 -1.13
  225.1635 C17H21+ 1 225.1638 -1.44
  227.1792 C17H23+ 1 227.1794 -0.78
  229.1589 C16H21O+ 1 229.1587 0.69
  229.195 C17H25+ 1 229.1951 -0.48
  231.174 C16H23O+ 1 231.1743 -1.46
  243.1743 C17H23O+ 1 243.1743 -0.27
  243.2105 C18H27+ 1 243.2107 -0.94
  245.1888 C17H25O+ 1 245.19 -4.7
  253.1947 C19H25+ 1 253.1951 -1.39
  271.2052 C19H27O+ 1 271.2056 -1.52
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  83.049 45503.2 3
  91.0541 116313.6 7
  93.0697 160507.1 10
  95.0854 293669.6 19
  97.0646 9699874 655
  105.0697 232989.7 15
  107.0852 206538.5 13
  109.0646 4448210.5 300
  109.101 232475.2 15
  117.0697 73140.5 4
  119.0853 200048.9 13
  121.0645 253053.6 17
  121.101 352740 23
  123.0802 1086328.6 73
  123.1164 60894.8 4
  129.0694 75230.8 5
  131.0853 583499.8 39
  133.1011 287248.3 19
  135.1166 595255.7 40
  137.0963 73010.3 4
  143.0853 533578.9 36
  145.101 979416.1 66
  147.1167 736156.5 49
  149.0961 203745.7 13
  149.1322 352120.6 23
  151.1111 62435.3 4
  155.0852 98334.1 6
  157.101 1407362.4 95
  159.1166 1276173.8 86
  161.0956 170537.1 11
  161.1323 590783.7 39
  163.1115 398912.9 26
  163.148 264925.6 17
  169.1007 197801.3 13
  171.1166 1695249.5 114
  173.1323 1040087.2 70
  175.1116 265313.9 17
  175.1479 1398494.9 94
  177.1273 565493.9 38
  183.1166 694450.7 46
  185.1322 667888.1 45
  187.1479 1693886.6 114
  189.1272 430309.3 29
  189.1635 1941574 131
  191.1431 133245.7 9
  197.1322 1722839.2 116
  199.148 951138.1 64
  201.127 88463.7 5
  201.1635 926287.2 62
  203.1425 178389.2 12
  211.1479 870050.4 58
  213.1635 1898272 128
  215.1428 479911.9 32
  217.158 136594.2 9
  219.1741 426270.8 28
  225.1635 644100.8 43
  227.1792 589919.2 39
  229.1589 160951.2 10
  229.195 370519.7 25
  231.174 66211.5 4
  243.1743 175550.7 11
  243.2105 699027 47
  245.1888 44996.5 3
  253.1947 14779602 999
  271.2052 11171812 755
//