ACCESSION: MSBNK-BAFG-CSL2311109527
RECORD_TITLE: Norgestrel; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004l-6900000000-4ab755da11333027326b
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  43.0303 0.9 13
  55.0258 1.5 22
  65.0462 7.1 105
  69.0736 0.8 11
  77.0449 38.7 572
  78.0531 1 14
  79.0599 34 503
  81.0387 1.2 17
  81.0753 15.9 235
  83.0547 14 207
  91.0592 67.5 999
  93.0742 9.3 137
  94.0474 1.3 19
  95.0532 1.3 19
  95.0903 2.4 35
  97.0686 0.7 10
  102.0504 1.1 16
  103.0573 7.7 113
  104.0659 1.5 22
  105.0731 19 281
  107.0528 9.5 140
  107.0898 2.5 37
  109.0686 16 236
  115.0572 28 414
  116.0649 7 103
  117.0732 14.3 211
  119.0883 4.6 68
  121.0678 1.2 17
  123.0823 0.8 11
  126.0492 0.8 11
  127.0557 6.6 97
  128.0646 35.2 520
  129.0723 17.6 260
  130.0794 3.2 47
  131.052 1.3 19
  131.0874 5.7 84
  133.0678 1.8 26
  133.1034 1.3 19
  135.0818 1.9 28
  141.0723 15.9 235
  142.0787 6.6 97
  143.087 4.6 68
  144.0598 1 14
  144.0932 0.8 11
  145.0672 0.9 13
  145.1012 1.6 23
  147.0829 1 14
  151.0529 1.1 16
  152.0625 4.6 68
  153.0716 7 103
  154.0807 2.8 41
  155.0879 5.3 78
  156.0963 1 14
  157.1035 2 29
  159.0834 0.8 11
  161.0974 0.9 13
  165.0719 8.8 130
  166.0806 1.7 25
  167.0864 3.1 45
  168.0909 0.8 11
  169.1007 1.7 25
  178.0792 4.7 69
  179.0867 2.7 39
  181.1005 1 14
  183.1179 1.1 16
  189.0738 1.5 22
  190.0761 0.7 10
  191.0855 1.5 22
  192.0969 0.9 13
  193.1055 0.8 11
  203.0883 0.8 11
  205.1054 1.3 19
//