ACCESSION: MSBNK-BAFG-CSL2311109515
RECORD_TITLE: Norgestrel; 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$NAME: Norgestrel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₈O₂
CH$EXACT_MASS: 312.2089
CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3
CH$LINK: CAS 797-63-7
CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-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 12.063 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$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$SPLASH: splash10-00or-9700000000-9a99d83dc7fa6fabc953
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.012 0.5 22
  55.0273 0.5 22
  65.0456 9.4 413
  75.0302 0.8 35
  76.0379 0.8 35
  77.0448 22.7 999
  78.0532 2.7 118
  79.0604 4.4 193
  81.0767 0.8 35
  83.0543 1.2 52
  87.0259 0.5 22
  89.042 3.1 136
  91.0588 10.2 448
  94.045 0.6 26
  101.0418 0.4 17
  102.0498 4.6 202
  103.0573 1.6 70
  107.0542 0.5 22
  115.0577 15 660
  126.0491 2.2 96
  127.0564 3.4 149
  128.0644 8.5 374
  129.0716 0.6 26
  139.0551 0.7 30
  141.0704 1 44
  150.0457 1 44
  151.0594 1.7 74
  152.0635 3 132
  153.0713 0.7 30
  163.0559 1 44
  164.0601 1.1 48
  165.0734 1.2 52
  176.0615 0.8 35
  178.0792 0.5 22
  189.0688 0.6 26
//