ACCESSION: MSBNK-BAFG-CSL2311107784
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-9400000000-12c4f4aebcb40bab7e77
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  43.0315 0.5 17
  53.0072 1 35
  53.0438 2.4 84
  55.0223 0.7 24
  55.0585 1 35
  65.043 16.2 571
  66.0496 0.8 28
  67.0587 1 35
  74.0176 1.8 63
  75.0253 1.9 67
  76.0334 1.5 52
  77.0413 28.3 999
  78.0478 4.1 144
  79.0559 5 176
  83.0512 1.8 63
  86.0161 0.5 17
  87.0248 0.6 21
  89.0395 5.4 190
  91.0558 9.1 321
  94.0421 0.5 17
  102.0463 4.5 158
  103.0539 0.8 28
  105.0673 0.4 14
  113.0399 0.4 14
  114.0499 0.4 14
  115.0529 14.8 522
  126.0454 2 70
  127.0527 4.8 169
  128.0618 5.7 201
  139.053 1 35
  141.0678 0.6 21
  150.0458 1.5 52
  151.0534 1.7 60
  152.0612 2.6 91
  153.0724 0.4 14
  163.0535 0.8 28
  164.0585 0.9 31
  165.068 1.5 52
  176.0612 0.7 24
  187.0557 0.4 14
  189.0691 0.7 24
//