ACCESSION: MSBNK-BAFG-CSL2311106936
RECORD_TITLE: 19-Nortestosterone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-9200000000-a67fba99490822db970d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  43.0259 0.7 33
  53.0445 1.3 62
  55.0228 0.6 28
  55.0586 1.9 91
  65.0426 7.1 342
  66.0498 0.4 19
  67.0583 1 48
  77.0415 20.7 999
  78.048 1.5 72
  79.0563 5.5 265
  81.0726 0.9 43
  83.0512 1.9 91
  89.0396 1.2 57
  91.0556 8.9 429
  91.0896 0.6 28
  94.0448 0.6 28
  102.046 1 48
  103.0561 1 48
  105.0713 0.5 24
  115.054 6.1 294
  127.0543 1.5 72
  128.062 3.2 154
  141.0704 0.6 28
  152.0629 0.9 43
  165.0677 0.8 38
//