ACCESSION: MSBNK-BAFG-CSL2311109525
RECORD_TITLE: Norgestrel; 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$NAME: Norgestrel
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-00or-9700000000-f25024845bb5784a4eec
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  43.0309 0.8 21
  53.0133 0.5 13
  55.0273 1.7 45
  65.0463 13.2 353
  67.0611 2.6 69
  75.0301 0.8 21
  77.0449 37.3 999
  78.052 3.5 93
  79.0597 10.8 289
  81.0392 0.5 13
  81.0757 2.7 72
  83.054 3.3 88
  89.0435 3.4 91
  91.0589 25.3 677
  94.0464 0.9 24
  101.0423 0.7 18
  102.0494 3.8 101
  103.0576 3.1 83
  104.0675 0.4 10
  105.0747 1.8 48
  107.0511 1.4 37
  109.069 1.3 34
  115.0575 25.8 690
  116.0653 1.1 29
  117.0733 1.7 45
  126.0499 1.7 45
  127.0572 6.8 182
  128.0648 16.6 444
  129.0728 2.4 64
  131.0524 0.5 13
  139.0572 1 26
  141.0713 4.2 112
  144.0617 0.4 10
  150.0465 0.7 18
  151.0486 0.4 10
  151.0589 1.1 29
  152.0629 5.7 152
  153.0724 2.4 64
  163.0562 0.7 18
  164.0639 0.9 24
  165.0719 3.2 85
  167.0896 0.4 10
  176.0616 0.8 21
  177.0709 0.5 13
  178.0805 0.6 16
  189.0712 1.8 48
  202.0779 0.7 18
//