ACCESSION: MSBNK-BAFG-CSL2311107776
RECORD_TITLE: Norethynodrel; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004l-8900000000-dc69e3c9a66aca9d94a2
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  43.0251 1.3 14
  55.0227 2.5 28
  55.0601 9.3 107
  65.0432 16.8 193
  66.0498 1 11
  67.0582 10.4 119
  77.042 64.1 739
  78.0485 1.6 18
  79.0575 53.6 618
  81.0371 1.2 13
  81.0727 22 253
  83.0515 21.6 249
  89.0391 1.7 19
  91.0563 86.6 999
  93.0716 8.2 94
  94.0423 1.5 17
  95.0509 0.9 10
  95.0875 2.2 25
  102.0477 1.5 17
  103.0538 10.6 122
  104.0619 2 23
  105.0702 22.1 254
  107.0496 9.6 110
  107.0825 1.3 14
  109.065 21.5 248
  109.0989 1.4 16
  115.0544 43.7 504
  116.0614 9.5 109
  117.0702 13.1 151
  119.0848 5.8 66
  121.0637 1.1 12
  127.0547 10.5 121
  128.0618 43.4 500
  129.0694 18.2 209
  130.0773 3.5 40
  131.0483 1.7 19
  131.0834 5.8 66
  133.0641 2 23
  135.0798 1.8 20
  141.0692 23.3 268
  142.0781 6.5 74
  143.0839 4.5 51
  145.1016 1.4 16
  152.0614 6.4 73
  153.0691 10.1 116
  154.0768 2.9 33
  155.085 5.2 59
  157.1026 0.9 10
  165.069 12.5 144
  166.0758 2.1 24
  167.086 3.5 40
  178.0773 5.5 63
  179.0866 3.2 36
  181.0996 1 11
  190.0768 1.1 12
  191.0837 2.5 28
  202.0769 1 11
  203.0844 0.9 10
//