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MassBank Record: MSBNK-BAFG-CSL2311107788

Norethynodrel; LC-ESI-QTOF; MS2; 100 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311107788
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-9600000000-05211df471a2750b1c25
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.024 1.8 31
  53.0073 0.7 12
  53.0447 2.9 50
  55.0241 1.6 27
  55.0603 4.9 85
  65.0426 22.2 385
  66.0476 0.7 12
  67.0578 5.3 92
  76.0343 0.8 13
  77.0419 57.5 999
  77.0765 1.6 27
  78.0492 3.3 57
  79.0566 19.8 344
  81.0709 4.9 85
  83.0515 6.4 111
  89.0392 4.4 76
  91.0558 40.8 708
  93.0708 1.1 19
  94.0411 1.2 20
  102.0465 5.6 97
  103.0534 4.5 78
  104.0621 0.6 10
  105.0697 4.2 72
  107.0484 2.3 39
  109.0648 2.4 41
  115.0542 37.8 656
  116.0618 2.2 38
  117.0705 1.9 33
  126.0449 1.1 19
  127.0537 8.4 145
  128.0613 23.9 415
  129.0694 3.6 62
  131.0481 0.7 12
  139.0531 1.6 27
  141.0685 7.5 130
  151.0529 1.9 33
  152.062 8.2 142
  153.0686 2.7 46
  163.0544 0.8 13
  164.0613 0.9 15
  165.069 6.4 111
  176.0592 0.9 15
  177.0702 0.7 12
  178.0763 1.1 19
  189.0702 2.1 36
  202.0767 0.9 15
//

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