ACCESSION: MSBNK-UFZ-UF416001
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 HCD
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$SPLASH: splash10-0a4j-6900000000-3d818ffe03ecd499e078
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0382 C6H5+ 1 77.0386 -4.44
  79.054 C6H7+ 1 79.0542 -3.1
  81.0696 C6H9+ 1 81.0699 -3.33
  83.0489 C5H7O+ 1 83.0491 -2.91
  91.0541 C7H7+ 1 91.0542 -1.88
  93.0696 C7H9+ 1 93.0699 -2.81
  95.0852 C7H11+ 1 95.0855 -3.05
  97.0645 C6H9O+ 1 97.0648 -3.16
  105.0695 C8H9+ 1 105.0699 -3.25
  107.0852 C8H11+ 1 107.0855 -2.81
  109.0644 C7H9O+ 1 109.0648 -3.16
  111.0805 C7H11O+ 1 111.0804 0.49
  119.0852 C9H11+ 1 119.0855 -2.63
  121.0644 C8H9O+ 1 121.0648 -2.88
  121.1009 C9H13+ 1 121.1012 -2.45
  123.0801 C8H11O+ 1 123.0804 -2.71
  131.0851 C10H11+ 1 131.0855 -3.16
  133.1008 C10H13+ 1 133.1012 -3.04
  135.1165 C10H15+ 1 135.1168 -2.71
  143.0852 C11H11+ 1 143.0855 -2.42
  145.1009 C11H13+ 1 145.1012 -1.83
  147.1165 C11H15+ 1 147.1168 -1.97
  149.0959 C10H13O+ 1 149.0961 -1.13
  149.132 C11H17+ 1 149.1325 -3.44
  155.0858 C12H11+ 1 155.0855 1.65
  157.1007 C12H13+ 1 157.1012 -3.12
  159.1164 C12H15+ 1 159.1168 -2.58
  161.1321 C12H17+ 1 161.1325 -2.53
  163.1117 C11H15O+ 1 163.1117 -0.07
  171.1166 C13H15+ 1 171.1168 -1.51
  173.1319 C13H17+ 1 173.1325 -3.4
  175.1114 C12H15O+ 1 175.1117 -2.14
  175.148 C13H19+ 1 175.1481 -0.71
  177.127 C12H17O+ 1 177.1274 -2.26
  185.1322 C14H17+ 1 185.1325 -1.7
  187.1477 C14H19+ 1 187.1481 -2.47
  189.1268 C13H17O+ 1 189.1274 -3.34
  189.1632 C14H21+ 1 189.1638 -3.23
  197.1318 C15H17+ 1 197.1325 -3.46
  199.1481 C15H19+ 1 199.1481 -0.1
  201.1634 C15H21+ 1 201.1638 -1.88
  211.1477 C16H19+ 1 211.1481 -2.02
  213.1632 C16H21+ 1 213.1638 -2.75
  215.1426 C15H19O+ 1 215.143 -2.08
  227.18 C17H23+ 1 227.1794 2.71
  253.1944 C19H25+ 1 253.1951 -2.65
  271.2052 C19H27O+ 1 271.2056 -1.63
  289.2157 C19H29O2+ 1 289.2162 -1.7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.0382 41292.2 3
  79.054 445146 36
  81.0696 494828.9 40
  83.0489 379350.2 30
  91.0541 234209.9 19
  93.0696 440549.9 36
  95.0852 474983.7 38
  97.0645 11627705 950
  105.0695 412023.7 33
  107.0852 418591.1 34
  109.0644 12225004 999
  111.0805 63712.1 5
  119.0852 382822.6 31
  121.0644 193445.9 15
  121.1009 346058.2 28
  123.0801 1498601.6 122
  131.0851 221481.2 18
  133.1008 315974.4 25
  135.1165 126250.1 10
  143.0852 106915.2 8
  145.1009 360158.5 29
  147.1165 473783.1 38
  149.0959 93353.4 7
  149.132 158819.5 12
  155.0858 42710.5 3
  157.1007 231401.4 18
  159.1164 445906.7 36
  161.1321 265980.2 21
  163.1117 135692.2 11
  171.1166 209802.6 17
  173.1319 170469.8 13
  175.1114 64941.6 5
  175.148 260866.3 21
  177.127 212283.1 17
  185.1322 116825.5 9
  187.1477 328398.3 26
  189.1268 69435.9 5
  189.1632 101842.4 8
  197.1318 181509.2 14
  199.1481 175399.7 14
  201.1634 154651.4 12
  211.1477 127837.7 10
  213.1632 255326.6 20
  215.1426 51582.2 4
  227.18 87671.8 7
  253.1944 562875.4 45
  271.2052 318365.8 26
  289.2157 526278.3 43
//