ACCESSION: MSBNK-BAFG-CSL2311107787
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-00or-9300000000-541bc5eac8526e41dd82
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  53.0084 1.3 53
  53.0433 1.6 65
  55.0586 1.2 49
  65.0425 13.5 555
  66.0491 0.9 37
  67.0581 0.6 24
  74.0182 3.1 127
  75.0265 1.7 69
  76.0337 2.3 94
  77.0414 24.3 999
  77.0785 0.5 20
  78.0483 2.1 86
  79.058 2.3 94
  83.0506 0.8 32
  86.0181 0.5 20
  87.0242 0.6 24
  89.0405 5.9 242
  91.0559 6.4 263
  91.0744 0.7 28
  94.0441 0.6 24
  101.0406 0.5 20
  102.046 2.6 106
  103.0558 0.7 28
  115.0544 9.1 374
  126.0454 1.6 65
  127.0526 2.9 119
  128.0616 3.7 152
  139.0552 1 41
  150.0452 0.9 37
  151.0538 1.3 53
  152.0603 1.5 61
  163.0543 1.3 53
  165.0699 0.7 28
  176.0649 0.4 16
  187.0553 0.7 28
  189.0675 0.4 16
//