ACCESSION: MSBNK-BAFG-CSL2311107785
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00or-9600000000-263f2a5ca19d8ed190ff
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  43.0271 1.8 31
  53.0447 4.1 71
  55.0241 2 35
  55.0591 3.4 59
  65.043 22.1 388
  66.0491 1.1 19
  67.0581 2.4 42
  74.0176 0.8 14
  75.0259 1.3 22
  76.036 0.8 14
  77.0421 56.9 999
  78.0491 6 105
  79.0565 15 263
  81.0344 1 17
  81.071 3 52
  83.0502 5.5 96
  89.0401 5.4 94
  91.0555 31.3 549
  94.0429 1.4 24
  101.0384 0.8 14
  102.0457 5.9 103
  103.0533 3.1 54
  105.07 1.5 26
  107.0503 1.4 24
  109.0632 1.7 29
  114.0525 0.7 12
  115.054 36.8 646
  116.0609 1.2 21
  117.0698 1.8 31
  126.0468 2.3 40
  127.0522 9.3 163
  128.0616 19.8 347
  129.0694 2.1 36
  139.0534 1.6 28
  141.0695 3.6 63
  150.0441 0.8 14
  151.052 2 35
  152.0621 6.6 115
  153.0685 1.9 33
  163.0532 1.6 28
  164.0626 1.4 24
  165.0687 4.9 86
  176.0625 1.4 24
  177.069 0.7 12
  178.0762 1.2 21
  189.0691 1.4 24
  202.0791 0.9 15
//