ACCESSION: MSBNK-BAFG-CSL2311107781
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a5c-2920000000-5e78cfe25bfde5ecdf4c
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  43.0274 1 10
  53.0423 1.2 12
  55.022 1.1 11
  55.0591 4.7 50
  65.0416 3.7 40
  67.0578 10.8 116
  69.073 1.5 16
  77.0409 17.2 186
  79.0566 35.3 382
  81.0347 1 10
  81.0716 28.3 306
  83.0507 40.5 438
  91.056 51.5 557
  93.0711 22 238
  95.051 2.6 28
  95.0864 9.8 106
  97.0651 2.4 25
  103.0545 5.3 57
  105.0701 37.1 401
  107.0491 17.4 188
  107.0847 11.5 124
  109.0652 92.3 999
  109.0982 6.3 68
  111.0795 3.2 34
  115.0542 16.9 182
  116.0613 4.5 48
  117.0695 25.4 274
  119.0849 33 357
  121.0638 4.1 44
  121.1005 10.3 111
  123.0796 7.1 76
  123.1164 2.3 24
  127.0526 3.4 36
  128.0617 17.9 193
  129.0691 23.9 258
  130.0767 6.7 72
  131.0514 1.2 12
  131.0853 26.4 285
  133.0635 3.4 36
  133.1001 11 119
  135.0797 20.7 224
  135.115 4.1 44
  137.0957 1.6 17
  141.0691 13 140
  142.0763 8.9 96
  143.0849 26.3 284
  144.0907 3 32
  145.0654 1.6 17
  145.1004 23.4 253
  146.0716 1 10
  147.0793 6.3 68
  147.1144 3.1 33
  149.0954 10.5 113
  149.1285 1.4 15
  152.0603 1 10
  153.0693 4.4 47
  154.0782 3.9 42
  155.0848 10.5 113
  156.0938 5.8 62
  157.0636 1.1 11
  157.1003 17 183
  158.106 1.2 12
  159.0804 4.4 47
  159.1157 9.4 101
  161.0967 9.6 103
  161.1307 5.8 62
  163.1112 5.5 59
  165.0702 5.9 63
  166.076 2.7 29
  167.0843 6.6 71
  168.0924 3.6 38
  169.1001 13.2 142
  170.1092 1.4 15
  171.1163 20.7 224
  173.0978 2.5 27
  173.1319 10.2 110
  175.1108 6.4 69
  177.1268 1 10
  178.0762 3.5 37
  179.0865 5 54
  180.0931 2.7 29
  181.0996 7.1 76
  182.1101 1.9 20
  183.1149 9 97
  184.1255 1.2 12
  185.0958 3.7 40
  185.1314 8.1 87
  187.1107 2.6 28
  187.1466 2.9 31
  188.1179 1.7 18
  189.1268 2.7 29
  191.0835 2.5 27
  192.0932 1.7 18
  193.1019 6.6 71
  194.1067 1.8 19
  195.1166 6.6 71
  196.1244 1.2 12
  197.099 1.1 11
  197.131 5.3 57
  199.1119 2 21
  199.148 3.3 35
  201.1267 3 32
  202.1361 1 10
  203.1448 1.3 14
  205.1 2.6 28
  206.1079 2.6 28
  207.1159 5.4 58
  208.1229 1.8 19
  209.1325 3.2 34
  211.1127 1.2 12
  211.1475 8 86
  213.1261 1.6 17
  213.1615 11 119
  215.1432 1.5 16
  219.1147 1.8 19
  220.124 1.3 14
  221.1306 5.3 57
  223.1462 8.6 93
  225.1252 2 21
  225.1621 1.1 11
  227.1424 1.5 16
  229.1632 1.5 16
  231.1743 26.3 284
  233.1361 1.3 14
  234.1409 1 10
  235.1474 3.4 36
  237.1631 2.9 31
  239.1414 1.9 20
  239.1806 3 32
  241.1588 1.7 18
  248.1571 1.5 16
  253.1583 3.2 34
  263.1784 5.9 63
  266.1631 1.1 11
  281.1886 11.2 121
  299.1995 44.2 478
//