ACCESSION: MSBNK-BAFG-CSL2311107782
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 90 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$NAME: Norethynodrel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₆O₂
CH$EXACT_MASS: 298.1933
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C
CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1
CH$LINK: CAS 68-23-5
CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11.133 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006
MS$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$SPLASH: splash10-004i-9700000000-0d12780267c5dd0dbf32
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  43.0259 1.9 29
  53.0432 3.6 56
  55.0221 2 31
  55.0595 6.6 103
  65.0421 22.5 351
  66.049 0.9 14
  67.0569 6.1 95
  75.026 0.7 10
  76.0372 0.7 10
  77.0416 64 999
  78.0488 2.5 39
  79.0569 29 452
  81.0351 0.9 14
  81.0718 7.1 110
  83.051 10 156
  89.0398 3.5 54
  91.0555 52.3 816
  93.0706 2.1 32
  94.042 1.7 26
  95.0852 0.7 10
  102.0469 4.2 65
  103.054 7.1 110
  104.0608 1.3 20
  105.0697 6.9 107
  107.048 4 62
  109.0646 5.9 92
  109.0974 0.7 10
  115.0539 46.1 719
  116.0611 3.4 53
  117.0686 4.6 71
  119.0863 0.7 10
  126.0447 1.4 21
  127.0537 11.2 174
  128.0611 34.6 540
  129.0691 7.1 110
  130.0782 0.7 10
  131.0474 0.8 12
  131.0846 0.7 10
  139.0554 1 15
  141.0687 10.8 168
  142.0769 0.9 14
  143.0839 1 15
  151.0547 1.6 24
  152.0607 8.8 137
  153.0689 5.4 84
  154.0783 0.8 12
  155.0831 1 15
  164.0625 1.2 18
  165.0693 8.7 135
  167.0859 0.7 10
  176.0584 0.6 9
  177.0665 0.7 10
  178.076 3.4 53
  189.0704 1.9 29
  191.0838 1.5 23
  202.0784 1.3 20
//