ACCESSION: MSBNK-BAFG-CSL2311109524
RECORD_TITLE: Norgestrel; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-004l-5900000000-081d623e6b33687a4e5b
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  43.0302 0.8 12
  55.0273 2.1 32
  65.0452 4.4 68
  67.0613 10.3 161
  77.0445 28.5 446
  79.0601 36.8 576
  81.0404 2 31
  81.0756 20 313
  83.0545 17.6 275
  89.0418 0.7 10
  91.0593 63.8 999
  92.0675 0.8 12
  93.0745 13.3 208
  94.0462 1 15
  95.0545 1.8 28
  95.09 4.9 76
  97.0699 1.1 17
  102.0497 0.7 10
  103.0579 7 109
  104.0665 1.4 21
  105.0738 25.9 405
  107.0522 13 203
  107.0898 5.2 81
  109.0683 29.1 455
  109.1032 1.1 17
  115.0569 22.7 355
  116.0645 8.1 126
  117.0732 19.9 311
  118.0809 1 15
  119.0888 9.2 144
  121.0668 1.6 25
  121.105 1.2 18
  123.0835 2.1 32
  127.0576 5.6 87
  128.0644 25.5 399
  129.0728 24.8 388
  130.0793 5.3 82
  131.0514 1.3 20
  131.0874 9.5 148
  133.0677 2.6 40
  133.1031 3.6 56
  135.0819 6.7 104
  135.12 0.9 14
  141.0717 15.4 241
  142.0786 9.3 145
  143.0872 9.2 144
  144.097 1.4 21
  145.0696 0.9 14
  145.1036 5 78
  146.0737 0.8 12
  147.0823 2 31
  147.1183 1 15
  149.0983 1.2 18
  152.0626 2.6 40
  153.0707 6.3 98
  154.0789 3.5 54
  155.0606 1.3 20
  155.0867 8.1 126
  156.0947 2.3 36
  157.1024 4.2 65
  159.0811 1.6 25
  159.1199 0.9 14
  161.0964 2.6 40
  165.0711 7.3 114
  166.0792 2.8 43
  167.0865 4.7 73
  168.097 1.9 29
  169.1027 3.4 53
  170.1122 1.2 18
  171.1195 1.3 20
  175.1122 1.2 18
  175.1519 0.7 10
  178.0784 4 62
  179.0867 3.6 56
  180.0948 1.6 25
  181.1017 1.8 28
  183.1183 1.6 25
  185.1336 0.9 14
  187.114 1.1 17
  188.1199 0.8 12
  190.0787 1.1 17
  191.0849 1.8 28
  192.0921 2 31
  193.0997 2 31
  195.1156 1.1 17
  202.08 0.7 10
  203.0877 0.7 10
  207.1142 0.8 12
  219.1202 0.9 14
//