ACCESSION: MSBNK-BAFG-CSL2311106934
RECORD_TITLE: 19-Nortestosterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-3900000000-d43c12e528e3ba69d0ed
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  55.0593 2.8 34
  65.0441 0.9 11
  67.0592 7.2 88
  69.0748 1.5 18
  77.0416 8.4 102
  79.0575 22.5 275
  81.0729 23.5 287
  83.052 27.8 339
  91.056 22.5 275
  93.0721 23.9 292
  95.0869 12 146
  97.0659 2.6 31
  105.0711 22.2 271
  107.0496 8.2 100
  107.0858 13 158
  109.066 81.7 999
  109.0988 3.5 42
  111.0793 1.1 13
  115.0537 1.4 17
  117.0698 10 122
  119.0859 15.4 188
  121.0679 1.8 22
  121.1013 6.3 77
  123.0807 3.5 42
  128.0628 2.7 33
  129.07 8.1 99
  130.0787 1.9 23
  131.0858 12.1 147
  133.0642 2.1 25
  133.1014 9.4 114
  135.0802 5.8 70
  135.1175 6.7 81
  141.0696 3 36
  142.0781 2.1 25
  143.0852 10.8 132
  144.0959 1.2 14
  145.1015 19.2 234
  147.0796 2.7 33
  147.1171 10.2 124
  149.0963 5 61
  149.1305 2.4 29
  155.0865 4 48
  156.0935 1.2 14
  157.1012 8.3 101
  159.0805 1 12
  159.117 5.6 68
  161.0967 6.8 83
  161.132 3.8 46
  163.1111 5.7 69
  167.0861 0.8 9
  169.1021 3.6 44
  171.1162 4.1 50
  173.1332 2.5 30
  175.1115 3.4 41
  175.1473 0.9 11
  183.1159 5.7 69
  185.1318 6.5 79
  187.1099 1.1 13
  187.1471 7.6 92
  188.1177 1.3 15
  197.131 4.8 58
  199.1488 7.6 92
  201.1277 3.9 47
  203.1423 1.6 19
  211.1476 2 24
  213.1636 1.9 23
  213.177 0.8 9
  231.1725 2 24
  239.18 4.4 53
  257.1917 3.6 44
  275.2004 1.4 17
//