ACCESSION: MSBNK-BAFG-CSL2311107775
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$SPLASH: splash10-0a5c-2900000000-ef3d89f80d1054ff4fce
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  55.0228 1.2 10
  55.0596 4.5 38
  65.042 2.2 18
  67.0581 12.8 109
  69.0725 2.2 18
  77.0417 14.3 122
  79.0574 37.6 322
  81.0361 1.9 16
  81.0726 30.4 260
  83.0516 47.6 407
  91.0562 58.7 502
  93.0715 29.1 249
  95.0491 1.6 13
  95.0863 11.8 101
  97.0661 3.4 29
  103.0541 5.3 45
  105.0704 45.6 390
  107.0492 19.4 166
  107.0849 13.8 118
  109.0656 116.6 999
  109.098 6.6 56
  111.0799 2.9 24
  115.0537 14.6 125
  116.0614 5.2 44
  117.0697 33.4 286
  119.0855 42.5 364
  121.0637 3.6 30
  121.1014 13 111
  123.081 8.9 76
  123.1162 2.9 24
  127.0539 2.8 23
  128.062 16.3 139
  129.0697 27.1 232
  130.0766 7.6 65
  131.0853 35.2 301
  133.0622 2 17
  133.1001 12.1 103
  135.0806 27.5 235
  135.1142 3.4 29
  137.0984 2.5 21
  141.0699 12.8 109
  142.0766 12.1 103
  143.0854 33.2 284
  144.0929 3.2 27
  145.0665 1.6 13
  145.1007 30.3 259
  147.079 6.6 56
  147.116 4.1 35
  148.0875 1.3 11
  149.0953 11.2 95
  149.1277 1.4 11
  152.0611 1.9 16
  153.0695 4 34
  154.0766 5.2 44
  155.0854 15.2 130
  156.0932 8.5 72
  157.0637 1.7 14
  157.1003 19.9 170
  158.1084 1.4 11
  159.0792 2.9 24
  159.116 10.1 86
  161.096 11.8 101
  161.1311 7.5 64
  163.1107 5.8 49
  165.0686 7 59
  166.0786 3.3 28
  167.0843 7.9 67
  168.0926 3.5 29
  169.1006 15.5 132
  170.1095 2.1 17
  171.1164 23 197
  173.0952 1.9 16
  173.1318 9.1 77
  175.1104 6.5 55
  178.0756 2.6 22
  179.0843 7 59
  180.0939 3.2 27
  181.1005 8.1 69
  182.1084 2.2 18
  183.1158 8.4 71
  184.1227 1.3 11
  185.0953 2.8 23
  185.1321 8.6 73
  187.1119 2.3 19
  187.1482 3.3 28
  188.1178 1.8 15
  189.127 1.9 16
  191.0852 2 17
  192.0931 2.7 23
  193.1007 6.1 52
  194.1088 1.7 14
  195.1159 7.4 63
  196.1259 1.7 14
  197.0967 1.4 11
  197.1327 4.7 40
  199.1104 1.3 11
  199.1451 1.5 12
  201.1268 2.2 18
  202.1359 1.4 11
  205.1003 2.2 18
  206.1081 2.9 24
  207.1165 6.7 57
  208.1247 2 17
  209.1317 3.9 33
  211.1111 1.4 11
  211.1469 5.4 46
  213.1629 9.8 83
  219.1158 1.6 13
  220.1224 1.6 13
  221.133 3.9 33
  222.1374 1.5 12
  223.1478 4.7 40
  225.166 1.2 10
  231.1738 13.6 116
  233.1327 2.2 18
  235.147 3.1 26
  237.1645 1.8 15
  248.1568 1.3 11
  253.1571 1.8 15
  263.175 1.2 10
  281.1896 2.1 17
  299.2015 2.8 23
//