ACCESSION: MSBNK-BAFG-CSL2311107779
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004l-9800000000-2d81ecafced303cf4f42
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  43.0324 1.2 16
  53.044 4.8 65
  55.0229 2.5 34
  55.0596 7.4 100
  65.0432 21.5 293
  66.0503 1.2 16
  67.0583 10 136
  77.0422 73.3 999
  78.0499 2.5 34
  79.0569 43.4 591
  81.0373 1 13
  81.0717 13.7 186
  83.0511 13.2 179
  89.0402 2.8 38
  91.0559 70.7 963
  93.0703 4.5 61
  94.0419 2 27
  102.0469 2.7 36
  103.0538 8.6 117
  104.0608 1.8 24
  105.0692 12.3 167
  107.048 6.8 92
  107.088 1.3 17
  109.0643 11.6 158
  115.0543 45.7 622
  116.0611 6.5 88
  117.0701 7.6 103
  119.0841 2.1 28
  121.0648 0.8 10
  126.0463 1 13
  127.0537 11.2 152
  128.0622 40.6 553
  129.0691 13 177
  130.0774 1.7 23
  131.0477 1.2 16
  131.0846 2 27
  133.0649 1.2 16
  139.0578 0.8 10
  141.0689 19.4 264
  142.0763 2.7 36
  143.0845 1.2 16
  151.0537 1.1 14
  152.0625 6.5 88
  153.0692 8.5 115
  154.0765 1.1 14
  155.0836 3 40
  164.0591 0.8 10
  165.0684 10.6 144
  166.0774 1.1 14
  167.0831 1.7 23
  177.0657 1.1 14
  178.0759 4.9 66
  179.0876 2 27
  189.0693 1.9 25
  190.079 1.3 17
  191.0827 1.5 20
  202.0778 1.3 17
  203.0821 1 13
//