ACCESSION: MSBNK-BAFG-CSL2311106928
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$SPLASH: splash10-0a4i-3920000000-c18ce56ea11786cdff0b
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  53.0437 0.7 13
  55.0243 0.5 9
  55.0602 1.8 33
  57.0427 0.6 11
  65.0433 1.1 20
  67.0584 5.7 107
  69.0732 0.9 16
  77.0419 6.6 124
  79.0574 18 339
  81.0725 14.1 266
  83.0518 19.4 366
  91.056 18.7 353
  93.0713 13.8 260
  95.0497 1.1 20
  95.0872 7.2 135
  97.0652 1.2 22
  103.0566 0.8 15
  105.0699 13.6 256
  107.0492 6.9 130
  107.0848 7.4 139
  109.0656 52.9 999
  111.0821 0.9 16
  115.0551 1.7 32
  117.0699 6 113
  117.0958 0.6 11
  119.0856 10.3 194
  121.1016 4.4 83
  123.0807 2.1 39
  127.0526 0.6 11
  128.0625 3.1 58
  129.0704 5.1 96
  130.078 1.3 24
  131.0856 7.1 134
  133.0645 1.1 20
  133.1006 4.2 79
  135.0806 3.9 73
  135.1173 6 113
  137.0929 0.7 13
  141.0702 2.8 52
  142.0772 1.1 20
  143.0861 9.2 173
  144.0931 0.6 11
  145.1014 15.6 294
  147.0813 1.6 30
  147.1169 7 132
  149.0952 3.5 66
  149.1308 2.3 43
  155.0851 2.9 54
  156.0981 0.7 13
  157.1007 4.9 92
  159.0795 0.7 13
  159.1166 4.7 88
  161.0953 5.2 98
  161.131 2.3 43
  163.1117 4.8 90
  167.0858 0.7 13
  168.0929 0.7 13
  169.1023 3.4 64
  171.1168 3.6 67
  173.1327 1.8 33
  175.1118 2.8 52
  175.149 1.5 28
  183.1159 5 94
  185.1328 6.3 118
  187.1117 0.9 16
  187.1479 7.8 147
  188.1174 0.6 11
  195.1141 0.8 15
  197.1307 5.2 98
  199.1467 7 132
  201.1278 3.1 58
  203.1419 2.3 43
  211.1481 1.9 35
  213.164 2.9 54
  215.1407 0.7 13
  215.1798 0.9 16
  217.1599 0.7 13
  229.1657 0.8 15
  229.1898 0.6 11
  231.1757 2.5 47
  239.1791 11.6 219
  257.1909 12.3 232
  275.1999 20.6 389
//