ACCESSION: MSBNK-BAFG-CSL2311109520
RECORD_TITLE: Norgestrel; 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$NAME: Norgestrel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₈O₂
CH$EXACT_MASS: 312.2089
CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3
CH$LINK: CAS 797-63-7
CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-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 12.063 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$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$SPLASH: splash10-0ar3-2910000000-ff947e754ab7cf2c2803
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  55.0312 0.5 12
  65.0462 1.1 27
  67.0614 7.3 182
  69.0771 1.3 32
  77.0443 8.3 207
  79.0597 18.3 457
  81.0404 1.4 34
  81.0753 13.5 337
  83.0541 13.9 347
  83.09 0.8 19
  91.0591 31.1 776
  93.0743 13.7 342
  95.0538 1.5 37
  95.0901 7.1 177
  97.0686 1.4 34
  103.0584 3 74
  104.0647 0.5 12
  105.0734 21.4 534
  107.0523 10.7 267
  107.0895 7.6 189
  109.0682 40 999
  109.1035 3.5 87
  111.0849 0.5 12
  115.057 8.7 217
  116.0653 3 74
  117.0724 16.8 419
  119.0883 14.6 364
  121.0674 2.6 64
  121.104 3.3 82
  123.083 4.9 122
  123.1194 3.9 97
  125.0998 1.3 32
  127.0594 2.2 54
  128.0645 9.8 244
  129.0727 16.6 414
  130.0799 3.9 97
  131.0549 0.5 12
  131.0879 18.8 469
  132.0615 0.7 17
  132.0941 0.4 9
  133.0675 3.3 82
  133.1033 11.3 282
  134.0723 0.8 19
  135.0826 14 349
  135.1191 4.2 104
  137.1008 1.5 37
  137.135 1.1 27
  141.0723 6.9 172
  142.081 6.7 167
  143.0871 14.1 352
  144.0588 0.7 17
  144.0957 1.9 47
  145.0674 1.5 37
  145.1029 14.1 352
  146.0755 1.1 27
  147.0818 3.4 84
  147.1196 3.4 84
  148.0915 0.8 19
  149.0977 7 174
  149.1341 1.7 42
  151.1104 0.9 22
  152.0647 0.8 19
  153.0703 2.9 72
  154.0807 2.6 64
  155.0873 7.6 189
  156.0943 2.5 62
  157.0689 1.1 27
  157.1023 11.5 287
  158.1115 0.8 19
  159.08 3.5 87
  159.1179 8.2 204
  160.0912 0.5 12
  161.0965 7.5 187
  161.1314 2.2 54
  162.1041 0.7 17
  163.1136 4.2 104
  165.0714 3.6 89
  166.0796 2 49
  167.0866 4.1 102
  168.093 2.1 52
  169.1011 6 149
  170.113 1.2 29
  171.0836 0.4 9
  171.1179 8.8 219
  173.0973 1.6 39
  173.1326 3.7 92
  175.1119 3.1 77
  175.1518 2.6 64
  177.1299 0.4 9
  178.0799 1.7 42
  179.0845 2.7 67
  180.0947 1 24
  181.1024 3.9 97
  182.1125 0.9 22
  183.089 0.5 12
  183.1172 6.6 164
  184.1281 0.5 12
  185.0965 1.9 47
  185.1326 10.1 252
  187.1167 2.6 64
  187.1507 4 99
  188.1176 0.6 14
  188.1267 0.8 19
  189.1304 2.7 67
  191.09 1.2 29
  192.0926 1.4 34
  193.1013 3.4 84
  194.1062 0.9 22
  195.1182 3.7 92
  196.1292 0.8 19
  197.0968 0.5 12
  197.1309 3.2 79
  199.1136 0.7 17
  199.1292 0.5 12
  199.1486 4.1 102
  201.1286 2.1 52
  201.1596 1.1 27
  203.1399 0.8 19
  205.1015 1.6 39
  206.1099 0.8 19
  207.1167 3.6 89
  208.1299 1.1 27
  209.1345 2.9 72
  210.1408 0.5 12
  211.1152 1 24
  211.146 1.2 29
  213.1221 0.8 19
  213.1612 0.6 14
  215.1444 0.6 14
  217.1607 0.6 14
  219.1156 1.4 34
  221.1305 3.1 77
  223.1502 1.9 47
  225.1262 1.6 39
  225.1647 3 74
  227.1373 1 24
  227.1793 7.1 177
  233.1382 0.8 19
  235.1492 2 49
  237.1626 3.2 79
  239.1424 0.8 19
  239.1806 0.8 19
  241.1616 0.6 14
  243.1688 0.6 14
  243.1834 1 24
  245.1914 19.6 489
  247.1471 0.5 12
  248.159 1.2 29
  249.1653 1.1 27
  251.1734 0.9 22
  253.1611 1 24
  253.194 1.1 27
  265.1501 0.5 12
  266.1645 0.8 19
  267.176 2.1 52
  277.1957 3 74
  295.2068 5.1 127
  312.2335 0.9 22
  313.2163 21.4 534
//