ACCESSION: MSBNK-BAFG-CSL2311107789
RECORD_TITLE: Norethynodrel; 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$NAME: Norethynodrel
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-004l-6900000000-c9114f859a043d21567f
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  43.0244 1 10
  53.0439 1.4 15
  55.0236 3.5 37
  55.0594 8.9 95
  65.0421 10.7 115
  67.058 15.2 163
  77.0414 50 538
  78.0482 1.3 13
  79.057 60 645
  81.0371 1.7 18
  81.0724 29.5 317
  83.0508 31.6 340
  89.0407 1 10
  91.0561 92.8 999
  93.0711 16 172
  94.042 1.6 17
  95.0497 1.7 18
  95.0856 4 43
  97.0643 1.4 15
  103.0542 11.7 125
  104.0615 2.1 22
  105.0695 32.9 354
  107.049 13.3 143
  107.085 4.3 46
  109.0646 42 452
  109.0995 2.3 24
  115.0541 36.8 396
  116.0618 9.1 97
  117.0691 20.8 223
  119.0851 14.9 160
  121.0629 1.6 17
  121.1005 1.8 19
  123.0808 2 21
  127.0533 8.5 91
  128.0618 42.2 454
  129.0691 26.7 287
  130.0778 6.2 66
  131.0488 1.4 15
  131.0854 12.1 130
  133.0637 3.1 33
  133.1006 1.3 13
  135.0791 5.1 54
  141.0691 21.3 229
  142.0771 11.4 122
  143.0852 9.7 104
  144.0923 1.3 13
  145.0639 1.6 17
  145.1006 4.6 49
  147.0799 1.6 17
  149.0963 1.4 15
  152.0608 4.3 46
  153.0691 9.6 103
  154.0782 5 53
  155.0842 8.7 93
  156.0943 3.3 35
  157.0988 2.6 27
  159.0795 1 10
  161.097 2.7 29
  165.0691 9.6 103
  166.0778 2.9 31
  167.085 5.7 61
  168.0924 1.5 16
  169.0998 3.1 33
  171.1151 1.5 16
  178.0783 5.7 61
  179.0858 4.1 44
  181.0994 2.3 24
  183.1171 1.5 16
  190.0779 1.5 16
  191.0848 4 43
  192.0954 1.8 19
  193.1008 2.4 25
  203.0861 1.2 12
  205.0988 1.1 11
//