ACCESSION: MSBNK-BAFG-CSL2311107790
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00or-9500000000-6f019c518ef12aa45e89
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  43.0264 1.3 32
  53.0085 1 25
  55.0241 1 25
  55.0583 1.7 42
  65.0432 19 479
  66.0496 0.8 20
  67.0573 2.1 52
  74.0182 1.3 32
  75.0271 1.8 45
  76.0317 1.6 40
  77.0418 39.6 999
  78.0501 3.2 80
  79.0567 6.9 174
  81.0368 0.4 10
  81.0713 0.7 17
  83.0509 2.6 65
  83.0792 0.4 10
  89.0404 6.6 166
  91.0557 14 353
  91.0832 0.8 20
  94.0424 1 25
  101.039 1.1 27
  102.0462 5.8 146
  103.0543 1.6 40
  107.0492 0.5 12
  113.0401 0.5 12
  114.0474 0.4 10
  115.0542 19.2 484
  126.0465 2.3 58
  127.0529 6.5 163
  128.0617 8.1 204
  131.0476 0.4 10
  139.0534 1.7 42
  141.0699 1.1 27
  150.0457 1.6 40
  151.0537 2.4 60
  152.0624 4.2 105
  153.0712 0.5 12
  163.0513 1.2 30
  164.063 0.9 22
  165.0695 1.6 40
  176.0625 0.7 17
  178.0761 0.7 17
  189.0675 0.8 20
  202.077 0.4 10
//