ACCESSION: MSBNK-UFZ-WANA049411C9CFPH
RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 288.208930136
CH$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min

MS$FOCUSED_ION: BASE_PEAK 289.2163
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27703704
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 3.11.2

PK$SPLASH: splash10-052k-8960000000-a8376f9494d2e424c0d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0539 C6H7+ 1 79.0542 -3.89
  81.0697 C6H9+ 1 81.0699 -2.53
  83.0489 C5H7O+ 1 83.0491 -2.7
  91.0539 C7H7+ 1 91.0542 -3.07
  93.0697 C7H9+ 1 93.0699 -2.04
  95.0854 C7H11+ 1 95.0855 -1.7
  97.0646 C6H9O+ 1 97.0648 -2.39
  105.0696 C8H9+ 1 105.0699 -2.82
  107.0853 C8H11+ 1 107.0855 -2.21
  109.0645 C7H9O+ 1 109.0648 -2.73
  111.08 C7H11O+ 1 111.0804 -4.19
  119.0852 C9H11+ 1 119.0855 -3.02
  121.0645 C8H9O+ 1 121.0648 -2.53
  121.1009 C9H13+ 1 121.1012 -2.22
  123.0801 C8H11O+ 1 123.0804 -2.8
  131.0852 C10H11+ 1 131.0855 -2.54
  133.1008 C10H13+ 1 133.1012 -2.95
  135.0802 C9H11O+ 1 135.0804 -1.94
  135.1166 C10H15+ 1 135.1168 -1.9
  137.0957 C9H13O+ 1 137.0961 -2.7
  143.085 C11H11+ 1 143.0855 -3.55
  145.1009 C11H13+ 1 145.1012 -2.03
  147.1165 C11H15+ 1 147.1168 -2.32
  149.1319 C11H17+ 1 149.1325 -3.82
  151.1115 C10H15O+ 1 151.1117 -1.91
  157.1007 C12H13+ 1 157.1012 -3.31
  159.1164 C12H15+ 1 159.1168 -2.42
  161.1321 C12H17+ 1 161.1325 -2.21
  163.1114 C11H15O+ 1 163.1117 -2.32
  163.1478 C12H19+ 1 163.1481 -1.82
  171.1165 C13H15+ 1 171.1168 -1.65
  173.1322 C13H17+ 1 173.1325 -1.79
  175.1112 C12H15O+ 1 175.1117 -3.19
  175.1476 C13H19+ 1 175.1481 -3.24
  177.127 C12H17O+ 1 177.1274 -2.45
  183.1168 C14H15+ 1 183.1168 0.04
  185.1321 C14H17+ 1 185.1325 -2.16
  187.1477 C14H19+ 1 187.1481 -2.28
  189.1269 C13H17O+ 1 189.1274 -2.51
  189.1634 C14H21+ 1 189.1638 -1.75
  191.1437 C13H19O+ 1 191.143 3.21
  197.1321 C15H17+ 1 197.1325 -1.75
  199.1478 C15H19+ 1 199.1481 -1.71
  201.1635 C15H21+ 1 201.1638 -1.6
  211.1473 C16H19+ 1 211.1481 -3.72
  213.1634 C16H21+ 1 213.1638 -1.87
  215.1434 C15H19O+ 1 215.143 1.89
  217.1578 C15H21O+ 1 217.1587 -4.14
  219.1734 C15H23O+ 1 219.1743 -4.16
  225.1635 C17H21+ 1 225.1638 -1.26
  227.1793 C17H23+ 1 227.1794 -0.63
  229.1577 C16H21O+ 1 229.1587 -4.37
  229.1945 C17H25+ 1 229.1951 -2.47
  231.174 C16H23O+ 1 231.1743 -1.61
  243.2103 C18H27+ 1 243.2107 -1.85
  245.1901 C17H25O+ 1 245.19 0.52
  253.1945 C19H25+ 1 253.1951 -2.37
  271.205 C19H27O+ 1 271.2056 -2.35
  289.2155 C19H29O2+ 1 289.2162 -2.29
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  79.0539 18025.8 8
  81.0697 46223.5 21
  83.0489 96369.9 44
  91.0539 4676.5 2
  93.0697 48303.1 22
  95.0854 55889.5 25
  97.0646 2175763.5 999
  105.0696 20428.1 9
  107.0853 39428.1 18
  109.0645 1512510.9 694
  111.08 5884.6 2
  119.0852 20927.5 9
  121.0645 17798.9 8
  121.1009 49405.7 22
  123.0801 145082.4 66
  131.0852 24699.2 11
  133.1008 26653 12
  135.0802 5956.2 2
  135.1166 31254.9 14
  137.0957 8089.1 3
  143.085 10955.8 5
  145.1009 49172.2 22
  147.1165 64494.9 29
  149.1319 24454.3 11
  151.1115 4870.4 2
  157.1007 31723.1 14
  159.1164 58587.5 26
  161.1321 51591.2 23
  163.1114 24764.7 11
  163.1478 23729.8 10
  171.1165 40421.4 18
  173.1322 28986.7 13
  175.1112 15355.8 7
  175.1476 72297 33
  177.127 41456.9 19
  183.1168 12522.3 5
  185.1321 23227 10
  187.1477 69165 31
  189.1269 24064.5 11
  189.1634 52833.7 24
  191.1437 7131.6 3
  197.1321 34959.4 16
  199.1478 40142.9 18
  201.1635 37317.8 17
  211.1473 18864.2 8
  213.1634 55101.1 25
  215.1434 10827.4 4
  217.1578 17050.7 7
  219.1734 12343.7 5
  225.1635 15075.1 6
  227.1793 18271 8
  229.1577 5333.2 2
  229.1945 7868.6 3
  231.174 5412.3 2
  243.2103 9633.1 4
  245.1901 12959 5
  253.1945 251489.9 115
  271.205 242205.5 111
  289.2155 1371247.4 629
//