ACCESSION: MSBNK-BAFG-CSL2311106939
RECORD_TITLE: 19-Nortestosterone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9300000000-d558a21a7d2836519d25
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  43.0259 0.7 20
  43.0328 0.6 17
  53.0446 1.9 55
  55.0243 1 29
  55.0594 3.2 94
  65.0423 8.5 250
  66.0502 0.6 17
  67.0576 3.1 91
  77.0418 33.9 999
  78.0492 1.3 38
  79.0568 14.8 436
  81.0354 0.7 20
  81.0711 4.3 126
  83.0501 4.2 123
  89.04 0.5 14
  91.0559 19.3 568
  91.0862 1.4 41
  93.07 1 29
  94.0416 0.9 26
  95.0866 0.5 14
  102.0455 0.8 23
  103.0549 2 58
  105.0708 2.3 67
  107.0491 0.7 20
  109.0632 1.9 55
  115.0542 10 294
  116.0603 0.7 20
  117.0699 1.3 38
  127.0543 1.7 50
  127.0651 0.5 14
  128.0617 7.3 215
  129.0692 2 58
  131.0834 0.5 14
  141.0683 2.6 76
  152.0614 1.4 41
  153.0698 0.7 20
  165.0681 1.1 32
//