ACCESSION: MSBNK-BAFG-CSL2311107778
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 50 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$NAME: Norethynodrel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₆O₂
CH$EXACT_MASS: 298.1933
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C
CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1
CH$LINK: CAS 68-23-5
CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 11.133 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006
MS$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$SPLASH: splash10-057l-4900000000-fa5a24e7c4bb0a2a1849
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  43.0284 0.9 11
  53.0433 1.5 19
  55.0226 2.2 28
  55.0589 6.4 82
  65.0428 5.8 74
  67.0584 13.8 178
  69.0728 1.2 15
  77.0417 30.1 389
  79.0574 49.1 634
  81.0347 1.1 14
  81.0724 31.1 401
  83.0516 37.6 485
  91.0566 77.3 999
  93.0711 20.1 259
  95.0497 2.2 28
  95.0859 7 90
  97.0651 1.5 19
  103.0543 8.2 105
  104.0615 1.5 19
  105.0706 45.1 582
  107.0494 15.6 201
  107.0855 7.2 93
  109.0653 75.8 979
  109.0991 4.9 63
  111.0817 1.4 18
  115.0541 23.4 302
  116.0621 9 116
  117.0695 26.9 347
  119.0855 23.5 303
  121.0655 2.6 33
  121.0994 6.3 81
  123.0802 3.9 50
  123.1167 1 12
  127.0536 5.9 76
  128.062 27.7 357
  129.0696 29.9 386
  130.0772 9 116
  131.0851 20.2 261
  133.0647 4 51
  133.1009 5.5 71
  135.0795 13.2 170
  135.1164 2.1 27
  141.0692 14.9 192
  142.0775 12.3 158
  143.0846 19.6 253
  144.0924 2 25
  145.0643 1.1 14
  145.101 11.2 144
  146.0731 0.8 10
  147.0798 3.3 42
  147.1164 1.5 19
  148.0887 0.8 10
  149.0958 4 51
  152.0613 1.9 24
  153.0691 7.4 95
  154.0771 5.6 72
  155.0852 11.2 144
  156.0927 7.2 93
  157.0645 1 12
  157.0999 8.4 108
  158.1111 1.1 14
  159.0793 1.6 20
  159.1159 3 38
  161.0962 4.8 62
  161.1289 2.6 33
  163.1124 1.3 16
  165.0692 8.4 108
  166.0778 3.2 41
  167.0853 6.3 81
  168.0938 2.4 31
  169.0997 5.9 76
  170.1064 1.2 15
  171.1156 7.2 93
  173.0944 1 12
  173.1319 2 25
  175.1122 2.4 31
  178.0774 4 51
  179.0847 5.8 74
  180.0922 2.4 31
  181.1015 4.6 59
  182.1095 0.9 11
  183.1146 3.2 41
  184.1266 0.9 11
  185.1323 1.6 20
  187.1121 0.8 10
  187.1474 0.9 11
  188.1191 1.2 15
  191.0853 2.5 32
  192.093 2 25
  193.0999 3.7 47
  194.1079 1.1 14
  195.1161 2 25
  197.0966 0.9 11
  197.1313 1.1 14
  203.0835 0.9 11
  205.1005 2.6 33
  206.1091 1.1 14
  207.1148 1.5 19
  209.1356 0.9 11
  213.1623 1.3 16
  219.1164 0.9 11
  221.1336 0.8 10
//