ACCESSION: MSBNK-BAFG-CSL2311106929
RECORD_TITLE: 19-Nortestosterone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004i-9400000000-1a6ff0ae8c47f8c2c04f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  43.0265 0.7 24
  51.0289 1.2 41
  53.0447 2.1 72
  55.0237 0.9 30
  55.0599 5.2 178
  65.043 5.4 185
  66.0503 0.6 20
  67.0579 6.5 223
  69.0774 0.6 20
  77.0419 29.1 999
  78.0504 0.6 20
  79.0571 23.9 820
  81.0403 0.5 17
  81.0726 9.7 333
  83.0517 9.1 312
  91.0561 28.6 981
  91.0909 0.5 17
  93.0711 4.2 144
  94.042 1.1 37
  95.0507 0.5 17
  95.086 1.1 37
  97.067 0.8 27
  103.0561 2.9 99
  104.0636 0.6 20
  105.0711 8.3 284
  107.048 2.4 82
  107.0849 0.5 17
  109.0646 9.8 336
  109.0992 0.4 13
  115.0539 6.9 236
  116.0616 1.5 51
  117.07 3.8 130
  119.0851 2 68
  127.0554 2.3 78
  128.0626 8.3 284
  129.0701 4.6 157
  130.0771 1.3 44
  131.0482 0.5 17
  131.0844 1.8 61
  133.0959 0.5 17
  141.069 2.9 99
  142.0811 1.2 41
  143.0864 0.9 30
  152.0594 0.7 24
  153.0702 1.5 51
  154.0764 0.6 20
  155.0859 1.4 48
  165.0686 0.8 27
//