ACCESSION: MSBNK-BAFG-CSL2311106932
RECORD_TITLE: 19-Nortestosterone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004i-9400000000-a04747250df6f0929965
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  43.0306 0.6 18
  51.0275 2.6 79
  53.0427 1.1 33
  65.0416 9.5 289
  66.052 0.8 24
  67.0584 4 121
  77.0419 32.8 999
  78.0478 1.1 33
  79.0568 19.3 587
  81.0355 0.5 15
  81.0724 7.8 237
  83.0504 5.6 170
  83.0717 0.5 15
  89.0381 0.5 15
  91.0552 24.9 758
  91.0902 0.9 27
  93.0712 2.5 76
  94.0421 1.2 36
  95.0872 0.8 24
  102.0452 0.8 24
  103.0548 3 91
  104.0606 0.4 12
  105.069 4.6 140
  107.0497 1.8 54
  107.0845 0.6 18
  109.0644 5.6 170
  115.054 10.9 331
  116.0617 1.2 36
  117.0704 1.9 57
  119.084 0.5 15
  127.0536 2.3 70
  127.0682 0.6 18
  128.0624 9.6 292
  129.0694 3.2 97
  130.0774 0.7 21
  131.0497 0.5 15
  131.0863 0.4 12
  141.0698 2.7 82
  142.0762 0.8 24
  152.0604 1 30
  153.0704 1.4 42
  155.0844 0.7 21
  165.0715 1.4 42
  167.0846 0.4 12
//