ACCESSION: MSBNK-BAFG-CSL2311107783
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00or-9500000000-6b11587c91e2ff6d2e7d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.0251 1.5 33
  53.0441 3.2 71
  55.0239 1.4 31
  55.0598 2.9 65
  65.0429 20.8 466
  66.051 1 22
  67.0573 1.9 42
  74.017 1 22
  75.0257 1.8 40
  76.0337 1.1 24
  77.0415 44.5 999
  77.0727 2.1 47
  78.0482 3.3 74
  79.0559 10.5 235
  81.0345 0.5 11
  81.0731 1.5 33
  83.051 3.7 83
  83.0788 0.6 13
  89.0392 5.8 130
  91.0552 22.1 496
  94.0414 1 22
  101.0383 0.9 20
  102.0456 6 134
  103.0531 2.5 56
  104.0622 0.5 11
  105.0702 0.8 17
  107.0501 0.5 11
  109.0663 0.5 11
  113.0371 0.6 13
  115.0535 27.1 608
  116.0607 0.6 13
  117.069 0.8 17
  126.0449 2 44
  127.0533 4.5 101
  128.0604 14 314
  129.0674 0.8 17
  139.0539 1.7 38
  141.0714 2.1 47
  150.0456 0.8 17
  151.0531 2.5 56
  152.0601 5.1 114
  153.0689 1.4 31
  163.0552 1.2 26
  164.0601 1.3 29
  165.0682 3.2 71
  176.0596 0.9 20
  178.0807 0.6 13
  187.0556 0.7 15
  189.0693 1.5 33
//