ACCESSION: MSBNK-BAFG-CSL2311107777
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0532-1940000000-b49f33ae678679f23963
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  55.0593 2.7 17
  67.0576 7.4 48
  69.0739 1.9 12
  77.0408 4.5 29
  79.0563 17.4 115
  81.0721 21.4 141
  83.0514 40.5 267
  91.0553 25.8 170
  93.0708 21.1 139
  95.0493 2.1 13
  95.0861 12.8 84
  97.0651 4.9 32
  103.0543 1.9 12
  105.0696 32.1 212
  107.0491 18.9 125
  107.0857 13.8 91
  109.0654 115.7 765
  109.0979 6 39
  111.08 5.2 34
  115.0541 5.1 33
  117.0697 24.1 159
  119.0853 46.7 308
  121.0635 3.2 21
  121.1004 15.8 104
  123.0799 12.2 80
  123.1163 4.3 28
  128.0604 4.7 31
  129.0688 18.1 119
  130.0772 3.6 23
  131.0848 40.7 269
  133.0626 5 33
  133.0998 18.5 122
  135.0799 31.4 207
  135.1144 6.4 42
  137.0958 5.4 35
  141.0685 6.1 40
  142.076 4.4 29
  143.085 34.5 228
  144.0919 1.7 11
  145.0647 1.9 12
  145.1008 49.8 329
  147.0805 4.6 30
  147.1152 10.7 70
  149.0952 17.9 118
  149.1303 2.3 15
  154.0762 1.7 11
  155.0845 13.6 89
  156.0926 3.7 24
  157.0638 1.6 10
  157.1009 28.7 189
  159.0794 3.1 20
  159.1155 19 125
  161.0951 19.4 128
  161.1318 10 66
  163.1108 15.6 103
  165.0677 2.6 17
  166.076 1.7 11
  167.0844 7.4 48
  168.0932 2.1 13
  169.1007 22.9 151
  170.1086 1.9 12
  171.1161 46.4 306
  173.0951 2.2 14
  173.1311 23.8 157
  175.1097 12.1 80
  177.127 2.2 14
  179.0842 4.7 31
  181.1007 14.6 96
  182.1064 1.6 10
  183.116 18.8 124
  185.0972 4.3 28
  185.1314 22 145
  187.1106 8.1 53
  187.1464 5.4 35
  188.1185 1.8 11
  189.1255 7.5 49
  192.0919 1.9 12
  193.1001 9 59
  194.1071 2.1 13
  195.1158 13.8 91
  197.0949 2.1 13
  197.1312 14.8 97
  199.1106 4.6 30
  199.1473 7.6 50
  201.1275 7.4 48
  202.1351 1.5 9
  203.1416 2.4 15
  205.0999 1.6 10
  206.1072 2.8 18
  207.1159 11.3 74
  208.1239 3 19
  209.1311 7.6 50
  211.1107 4.2 27
  211.1466 18.5 122
  213.1279 3.3 21
  213.1625 38.1 252
  215.1418 3.4 22
  219.1138 2.7 17
  220.1234 2.8 18
  221.1314 17.5 115
  222.1427 2.3 15
  223.1477 24.7 163
  225.1262 6 39
  225.1643 2.7 17
  227.1408 3.4 22
  229.1571 5.3 35
  231.1738 86.1 569
  233.1296 2.4 15
  234.1391 2.6 17
  235.1457 11.5 76
  237.1623 9.2 60
  239.143 5.1 33
  239.1774 8.9 58
  241.1583 4.3 28
  248.1555 4.4 29
  253.1577 6.6 43
  263.1774 17.1 113
  266.1662 2.8 18
  281.1892 32.9 217
  299.1998 151 999
//