ACCESSION: MSBNK-BAFG-CSL2311109523
RECORD_TITLE: Norgestrel; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00or-9800000000-777d4b7a92ab66857e8f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0247 0.4 14
  65.0463 10.9 384
  75.029 0.9 31
  76.0371 0.8 28
  77.0448 28.3 999
  78.0518 3.1 109
  79.0595 7.9 278
  81.0767 1.3 45
  83.0545 2.2 77
  89.0429 4.5 158
  91.0591 16.2 571
  94.0425 0.7 24
  101.0428 0.7 24
  102.0493 4.3 151
  103.0586 2.6 91
  105.0752 0.8 28
  107.0521 0.7 24
  114.0493 0.7 24
  115.0573 21.1 744
  116.0634 0.9 31
  117.0734 1.4 49
  126.0483 1.7 60
  127.057 6.1 215
  128.0649 12.5 441
  129.0724 1.1 38
  139.0567 1.2 42
  141.0725 1.7 60
  151.0549 1.7 60
  152.0632 5.1 180
  153.0717 1.5 52
  155.0584 0.6 21
  163.0541 0.7 24
  164.0648 1 35
  165.0715 3.2 112
  176.0577 0.5 17
  177.0683 0.4 14
  178.0754 0.9 31
  189.0669 1 35
  202.0802 0.5 17
//