ACCESSION: MSBNK-BAFG-CSL2311109528
RECORD_TITLE: Norgestrel; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-8900000000-2660621a84f31f3a2b17
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  43.0303 1.2 28
  53.0111 0.4 9
  55.0269 1.8 42
  66.0531 0.7 16
  67.0599 4.3 101
  77.0445 42.3 999
  78.0513 3.2 75
  79.0603 16.7 394
  81.0387 0.7 16
  81.0747 4.6 108
  83.0538 5.3 125
  89.0439 2 47
  91.0591 33.2 784
  93.076 1.1 25
  94.0443 1.3 30
  95.0531 0.5 11
  102.051 2.5 59
  103.058 5.2 122
  104.0656 0.6 14
  105.0728 3.7 87
  107.0524 2 47
  107.0889 0.5 11
  109.0673 1.9 44
  115.0572 29 684
  116.0648 2 47
  117.0733 2.3 54
  126.0476 1.3 30
  127.0577 6.6 155
  128.0646 24.2 571
  129.0714 4.1 96
  131.0503 0.7 16
  139.0557 1.1 25
  141.0709 7.1 167
  142.0771 0.8 18
  150.0509 0.7 16
  151.0543 1.5 35
  152.0642 6 141
  153.0692 3.6 85
  154.0814 0.8 18
  155.0637 0.5 11
  155.0857 0.8 18
  164.0606 0.9 21
  165.069 6.5 153
  167.0862 0.5 11
  176.0661 0.7 16
  177.0772 0.4 9
  178.0796 2.3 54
  189.0697 2.1 49
  190.0752 0.5 11
  202.0771 1 23
//