ACCESSION: MSBNK-BAFG-CSL2311106937
RECORD_TITLE: 19-Nortestosterone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-056u-9700000000-e27dcbd6e5f54c8ba115
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  43.0275 1.1 30
  55.0236 0.8 21
  57.041 0.4 10
  65.0429 3.8 104
  66.0514 0.5 13
  67.0581 9.1 249
  69.0741 0.7 19
  77.0415 24.5 670
  79.057 31.1 851
  81.0721 16.8 459
  83.051 13.6 372
  83.084 0.6 16
  91.0564 36.5 999
  93.0719 8.6 235
  94.0444 1.2 32
  95.05 0.8 21
  95.0865 4 109
  97.0664 1.1 30
  103.0549 2.7 73
  104.0648 1 27
  105.0704 16.1 440
  107.049 5.2 142
  107.0865 2 54
  109.065 21.5 588
  109.101 0.6 16
  115.0535 6.6 180
  116.0623 1.7 46
  117.0696 6.7 183
  119.0849 4.8 131
  123.0841 0.9 24
  127.0541 2 54
  128.0621 8.4 229
  129.0699 7.8 213
  130.0776 1.4 38
  131.0857 3.8 104
  133.0623 0.6 16
  133.1003 1 27
  135.0796 1.1 30
  141.069 4 109
  142.078 2.8 76
  143.0849 2.6 71
  145.1015 2.2 60
  147.0804 0.7 19
  152.0637 0.8 21
  153.0686 1.6 43
  154.0753 0.8 21
  155.0872 2.5 68
  156.0943 1 27
  157.1005 0.9 24
  159.0808 0.4 10
  161.0935 0.6 16
  165.0692 0.5 13
  167.0838 1.5 41
  169.0994 1.3 35
  170.1075 0.4 10
  171.1195 0.5 13
  181.0999 0.6 16
  185.1287 0.4 10
  195.1139 0.5 13
//