ACCESSION: MSBNK-BAFG-CSL2311109517
RECORD_TITLE: Norgestrel; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-8900000000-74863633bb39609faafd
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  43.0321 0.6 13
  53.0119 0.5 11
  55.0274 1.3 29
  65.0459 11 247
  66.0542 0.9 20
  67.0614 4.8 108
  76.0347 0.5 11
  77.0447 44.4 999
  78.0538 2.4 54
  79.0601 21.8 490
  81.041 1 22
  81.0754 7.1 159
  83.0548 6.5 146
  89.0434 2.2 49
  91.0592 43.4 976
  93.0735 2.4 54
  94.0477 1.5 33
  95.055 0.7 15
  95.0911 0.5 11
  102.0516 2.8 62
  103.0575 5.9 132
  104.0628 1.1 24
  105.0731 6.9 155
  107.0521 3.1 69
  107.087 0.5 11
  109.0683 5 112
  115.0574 32.5 731
  116.0658 3.6 81
  117.0727 4 90
  119.0894 1.1 24
  126.0486 1 22
  127.0567 8.7 195
  128.0649 29.6 666
  129.0731 8.3 186
  130.0808 1.3 29
  131.0514 1 22
  131.0907 1 22
  139.0589 1.2 27
  141.0723 12.3 276
  142.0794 1.4 31
  143.0889 0.6 13
  145.0634 0.6 13
  151.0534 1 22
  152.0635 6 135
  153.0708 5.3 119
  154.0789 1.4 31
  155.0865 1.6 36
  163.0567 0.5 11
  164.0611 0.9 20
  165.0712 6.8 153
  166.0837 0.5 11
  167.0891 1.1 24
  176.062 0.9 20
  177.0738 0.9 20
  178.0795 3.5 78
  179.0857 1.1 24
  189.0706 1.8 40
  190.0785 0.6 13
  191.0873 1.3 29
  202.0791 0.9 20
  203.0873 0.5 11
//