ACCESSION: MSBNK-BAFG-CSL2311106943
RECORD_TITLE: 19-Nortestosterone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a7l-6900000000-526801e6f9502fe50591
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  43.0307 0.6 13
  55.0226 0.6 13
  65.0435 1.8 39
  67.0594 10.9 237
  69.0733 0.8 17
  77.0415 15.1 328
  79.0572 30.6 666
  81.0726 22.6 491
  83.0517 18.9 411
  83.0856 0.9 19
  91.0557 31.8 692
  93.0708 16.2 352
  94.043 0.7 15
  95.05 0.5 10
  95.0861 6.4 139
  97.0656 1.6 34
  103.0544 1.9 41
  104.0618 0.6 13
  105.0704 21.8 474
  107.0494 8 174
  107.0852 6.4 139
  109.0652 45.9 999
  109.1019 1.2 26
  111.0806 0.7 15
  115.0538 3.8 82
  116.0608 1 21
  117.0696 8.8 191
  117.0999 0.5 10
  119.0861 10.1 219
  121.0649 0.6 13
  121.1015 2.4 52
  123.0798 1.3 28
  127.0536 1.5 32
  128.0615 6.7 145
  129.0705 7.9 171
  130.0772 2.4 52
  131.0854 7.7 167
  133.0643 0.9 19
  133.1007 3.8 82
  135.0792 2.5 54
  135.1167 1.6 34
  141.0688 4 87
  142.0764 4 87
  143.0849 7 152
  145.1009 8.2 178
  147.0805 1.4 30
  147.1166 2.4 52
  149.0947 1.3 28
  153.0707 1.3 28
  154.0771 1.2 26
  155.0859 3 65
  156.0916 1.1 23
  157.1013 3 65
  159.0782 0.5 10
  159.1163 2.2 47
  161.0942 2.2 47
  161.1325 1 21
  163.1112 1.1 23
  167.0856 1 21
  168.0933 1.2 26
  169.1006 1.7 37
  170.11 0.8 17
  171.1174 1.3 28
  173.1341 0.6 13
  175.1135 0.5 10
  181.0981 0.9 19
  183.1163 1.6 34
  185.1315 1 21
  187.1099 0.5 10
  187.1488 1.2 26
  188.1194 0.7 15
  197.1293 0.6 13
  197.1418 0.6 13
  199.1463 0.7 15
  201.1257 0.8 17
//