ACCESSION: MSBNK-BAFG-CSL2311106940
RECORD_TITLE: 19-Nortestosterone; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 19-Nortestosterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₆O₂
CH$EXACT_MASS: 274.1933
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
CH$LINK: CAS 434-22-0
CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.421 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 275.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a71-1940000000-ed278faa6b076795028e
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  67.0579 3.3 39
  69.0764 1.1 13
  77.0411 2.3 27
  79.057 7.3 86
  81.0722 15 177
  83.0513 21.5 255
  83.0838 2.1 24
  91.0549 8.3 98
  93.0707 15.4 182
  95.086 11.6 137
  97.0665 2.9 34
  105.0694 10.2 121
  107.0488 9.2 109
  107.0851 9.2 109
  109.0653 84.2 999
  111.0801 1.4 16
  117.0692 4.4 52
  119.0852 12 142
  121.067 1 11
  121.1007 9.1 107
  123.0796 3.2 37
  129.0702 3.4 40
  131.0848 8.5 100
  133.0656 1.9 22
  133.1006 9.1 107
  135.0796 4.8 56
  135.1164 19.2 227
  137.0953 1.5 17
  141.0698 1.9 22
  143.0848 13.1 155
  145.1006 32.6 386
  147.0797 4 47
  147.1158 19.5 231
  149.0958 6.9 81
  149.1317 10.1 119
  155.0834 2.4 28
  157.1005 10.3 122
  159.1155 9.3 110
  161.0957 12.2 144
  161.1317 7.6 90
  163.1109 12.6 149
  169.1008 4.6 54
  171.1147 8.6 102
  173.1309 5.2 61
  175.1097 7.9 93
  175.1463 5.2 61
  183.1159 13.1 155
  185.1321 17.5 207
  187.1114 3.8 45
  187.147 19.9 236
  188.1204 1.2 14
  197.132 14 166
  199.1471 24.6 291
  201.1257 9.4 111
  203.1421 8.5 100
  211.1478 5.2 61
  213.1624 8.5 100
  215.1411 2.1 24
  215.1785 3.4 40
  217.1572 1.4 16
  229.1599 0.8 9
  229.1946 1.2 14
  231.1731 9.9 117
  239.1789 47.7 565
  257.1896 44.8 531
  275.1997 73.6 873
//