ACCESSION: MSBNK-UFZ-UF416002
RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0a4j-7900000000-6db3d23d98d548cbbfaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -2.96
  79.054 C6H7+ 1 79.0542 -2.9
  81.0696 C6H9+ 1 81.0699 -2.96
  83.0489 C5H7O+ 1 83.0491 -2.54
  91.054 C7H7+ 1 91.0542 -2.55
  93.0697 C7H9+ 1 93.0699 -2.32
  95.0853 C7H11+ 1 95.0855 -2.65
  97.0645 C6H9O+ 1 97.0648 -2.77
  105.0696 C8H9+ 1 105.0699 -2.45
  107.0852 C8H11+ 1 107.0855 -2.6
  109.0645 C7H9O+ 1 109.0648 -2.95
  111.08 C7H11O+ 1 111.0804 -4.25
  117.0696 C9H9+ 1 117.0699 -2.23
  119.0853 C9H11+ 1 119.0855 -2.18
  121.0647 C8H9O+ 1 121.0648 -1.12
  121.1008 C9H13+ 1 121.1012 -2.7
  123.0801 C8H11O+ 1 123.0804 -2.4
  129.0696 C10H9+ 1 129.0699 -2.33
  131.0852 C10H11+ 1 131.0855 -2.81
  133.1008 C10H13+ 1 133.1012 -2.58
  135.1168 C10H15+ 1 135.1168 -0.57
  137.0962 C9H13O+ 1 137.0961 0.78
  143.0852 C11H11+ 1 143.0855 -2.42
  145.1009 C11H13+ 1 145.1012 -1.83
  147.1167 C11H15+ 1 147.1168 -1.04
  149.0957 C10H13O+ 1 149.0961 -2.36
  149.1321 C11H17+ 1 149.1325 -2.73
  155.0853 C12H11+ 1 155.0855 -1.6
  157.1007 C12H13+ 1 157.1012 -3.03
  159.1166 C12H15+ 1 159.1168 -1.53
  161.1323 C12H17+ 1 161.1325 -0.82
  169.1009 C13H13+ 1 169.1012 -1.47
  171.1163 C13H15+ 1 171.1168 -3.02
  183.1164 C14H15+ 1 183.1168 -2.5
  187.1474 C14H19+ 1 187.1481 -3.69
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  77.0383 300890.6 20
  79.054 1889747.1 131
  81.0696 2056590.5 142
  83.0489 422480.6 29
  91.054 1064239.9 73
  93.0697 1087272 75
  95.0853 957237.1 66
  97.0645 13492928 936
  105.0696 1370755.2 95
  107.0852 606777.7 42
  109.0645 14400736 999
  111.08 78777.2 5
  117.0696 279405.4 19
  119.0853 932741.5 64
  121.0647 183416.4 12
  121.1008 273671.8 18
  123.0801 2513382.2 174
  129.0696 148839.3 10
  131.0852 416469.8 28
  133.1008 421952.1 29
  135.1168 93745.6 6
  137.0962 72729.8 5
  143.0852 257531.5 17
  145.1009 393356.1 27
  147.1167 265060.5 18
  149.0957 66099 4
  149.1321 40762.6 2
  155.0853 93384.7 6
  157.1007 264139.2 18
  159.1166 312947.9 21
  161.1323 103529.2 7
  169.1009 80223.8 5
  171.1163 143781.6 9
  183.1164 73349.7 5
  187.1474 66554.9 4
//