ACCESSION: MSBNK-UFZ-UF416003
RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-0ukj-2690000000-14b953cb16c53d1e2744
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.054 C7H7+ 1 91.0542 -2.97
  93.0696 C7H9+ 1 93.0699 -3.05
  95.0854 C7H11+ 1 95.0855 -1.2
  97.0646 C6H9O+ 1 97.0648 -2.14
  105.0697 C8H9+ 1 105.0699 -1.58
  107.0852 C8H11+ 1 107.0855 -3.24
  109.0645 C7H9O+ 1 109.0648 -2.25
  109.101 C8H13+ 1 109.1012 -1.91
  117.0695 C9H9+ 1 117.0699 -2.88
  119.0853 C9H11+ 1 119.0855 -1.92
  121.0645 C8H9O+ 1 121.0648 -2.25
  121.101 C9H13+ 1 121.1012 -1.13
  123.0803 C8H11O+ 1 123.0804 -1.53
  123.1164 C9H15+ 1 123.1168 -3.15
  129.0699 C10H9+ 1 129.0699 -0.2
  131.0853 C10H11+ 1 131.0855 -1.53
  133.1009 C10H13+ 1 133.1012 -1.89
  135.1166 C10H15+ 1 135.1168 -1.69
  143.0853 C11H11+ 1 143.0855 -1.25
  145.101 C11H13+ 1 145.1012 -1.4
  147.1166 C11H15+ 1 147.1168 -1.66
  149.0959 C10H13O+ 1 149.0961 -1.24
  149.132 C11H17+ 1 149.1325 -2.93
  151.1124 C10H15O+ 1 151.1117 4.05
  155.0852 C12H11+ 1 155.0855 -2.09
  157.1009 C12H13+ 1 157.1012 -1.57
  159.1166 C12H15+ 1 159.1168 -1.34
  161.0962 C11H13O+ 1 161.0961 0.65
  161.1323 C12H17+ 1 161.1325 -1.2
  163.1115 C11H15O+ 1 163.1117 -1.38
  163.1478 C12H19+ 1 163.1481 -1.72
  169.1012 C13H13+ 1 169.1012 -0.03
  171.1166 C13H15+ 1 171.1168 -1.42
  173.1322 C13H17+ 1 173.1325 -1.46
  175.1115 C12H15O+ 1 175.1117 -1.36
  175.1479 C13H19+ 1 175.1481 -1.24
  177.1271 C12H17O+ 1 177.1274 -1.83
  183.1165 C14H15+ 1 183.1168 -1.58
  185.1322 C14H17+ 1 185.1325 -1.45
  187.1479 C14H19+ 1 187.1481 -1.41
  189.127 C13H17O+ 1 189.1274 -2.05
  189.1635 C14H21+ 1 189.1638 -1.29
  191.1432 C13H19O+ 1 191.143 0.94
  197.1322 C15H17+ 1 197.1325 -1.37
  199.1478 C15H19+ 1 199.1481 -1.71
  201.1275 C14H17O+ 1 201.1274 0.36
  201.1636 C15H21+ 1 201.1638 -0.9
  203.143 C14H19O+ 1 203.143 -0.35
  211.1479 C16H19+ 1 211.1481 -1.23
  213.1635 C16H21+ 1 213.1638 -1.18
  215.1427 C15H19O+ 1 215.143 -1.59
  217.1586 C15H21O+ 1 217.1587 -0.55
  219.1742 C15H23O+ 1 219.1743 -0.71
  225.1633 C17H21+ 1 225.1638 -1.98
  227.1792 C17H23+ 1 227.1794 -0.92
  229.1581 C16H21O+ 1 229.1587 -2.5
  229.1947 C17H25+ 1 229.1951 -1.48
  231.1735 C16H23O+ 1 231.1743 -3.64
  243.1741 C17H23O+ 1 243.1743 -0.84
  243.2103 C18H27+ 1 243.2107 -1.63
  245.1903 C17H25O+ 1 245.19 1.46
  253.1947 C19H25+ 1 253.1951 -1.63
  271.2052 C19H27O+ 1 271.2056 -1.63
  289.2158 C19H29O2+ 1 289.2162 -1.27
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  91.054 94152.1 7
  93.0696 160529.3 12
  95.0854 262482.5 21
  97.0646 8279848 670
  105.0697 202416.5 16
  107.0852 129912 10
  109.0645 3530730 285
  109.101 198512.4 16
  117.0695 79813.1 6
  119.0853 177279.1 14
  121.0645 163819.7 13
  121.101 287822.4 23
  123.0803 872717.5 70
  123.1164 57334.6 4
  129.0699 61218.6 4
  131.0853 453294.2 36
  133.1009 254792.2 20
  135.1166 595352.2 48
  143.0853 454134.4 36
  145.101 785709 63
  147.1166 541405 43
  149.0959 167246.1 13
  149.132 292701 23
  151.1124 43939.2 3
  155.0852 82624.6 6
  157.1009 1219128.4 98
  159.1166 989588.2 80
  161.0962 141148.9 11
  161.1323 429884.2 34
  163.1115 324559.6 26
  163.1478 204110.2 16
  169.1012 157187 12
  171.1166 1341685.8 108
  173.1322 833080.4 67
  175.1115 167268.5 13
  175.1479 1133739.6 91
  177.1271 435604.7 35
  183.1165 539142.4 43
  185.1322 458930 37
  187.1479 1479109.1 119
  189.127 416327.2 33
  189.1635 1499388 121
  191.1432 77939.4 6
  197.1322 1353402.4 109
  199.1478 653138.2 52
  201.1275 101719.1 8
  201.1636 664352.9 53
  203.143 153838.6 12
  211.1479 740211.4 59
  213.1635 1519435.4 123
  215.1427 441767.3 35
  217.1586 114437.1 9
  219.1742 278610.8 22
  225.1633 559140 45
  227.1792 433605 35
  229.1581 154228.4 12
  229.1947 278752.5 22
  231.1735 59616.8 4
  243.1741 146831.2 11
  243.2103 587475 47
  245.1903 52471.9 4
  253.1947 12339333 999
  271.2052 9500310 769
  289.2158 4741671.5 383
//