ACCESSION: MSBNK-BAFG-CSL2311109526
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$SPLASH: splash10-0a5c-2910000000-a6cd234a17974ffea706
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  67.0612 7.6 125
  69.0764 1.5 24
  77.0446 8 132
  79.0601 18.1 299
  81.0388 1.9 31
  81.076 19.7 325
  83.0546 22.3 368
  83.0912 0.8 13
  91.059 34.6 572
  93.0746 17.4 287
  95.0546 1.9 31
  95.0902 11.1 183
  97.0688 1.9 31
  103.0587 3.1 51
  105.074 28.9 477
  107.0531 13.3 219
  107.0891 11.3 186
  109.0685 60.4 999
  109.1038 4.8 79
  111.0814 0.6 9
  115.0571 7.2 119
  116.0654 3 49
  117.0727 22.9 378
  119.0885 19.8 327
  121.0659 4.1 67
  121.1044 6.2 102
  123.0827 8.6 142
  123.1197 6.9 114
  125.0997 1.3 21
  127.0555 1.7 28
  128.0647 8.3 137
  129.0726 22.2 367
  130.0797 4.5 74
  131.0878 26.9 444
  133.0672 3.6 59
  133.1032 18.5 305
  135.0831 22 363
  135.1182 6.6 109
  137.0999 1.7 28
  137.1353 2 33
  141.0719 8.6 142
  142.0796 6.9 114
  143.0873 20.6 340
  144.0599 0.9 14
  144.0953 2.9 47
  145.068 1.6 26
  145.103 21.9 362
  146.0783 0.7 11
  147.0817 5.6 92
  147.118 5 82
  148.0895 0.7 11
  149.0978 10.9 180
  149.1333 2.2 36
  152.0626 1.3 21
  153.0703 2.1 34
  154.0803 2.2 36
  155.0873 10 165
  156.0939 3.3 54
  157.0679 1.5 24
  157.1031 18.7 309
  158.1123 1.7 28
  159.0815 4.3 71
  159.1177 13.1 216
  161.0974 12.7 210
  161.1347 2 33
  162.1045 0.6 9
  163.1143 5.1 84
  163.1501 1 16
  165.0703 3.3 54
  166.0798 2.2 36
  167.0863 5.6 92
  168.0947 2.7 44
  169.1028 8.1 133
  170.1103 2.8 46
  171.0831 0.8 13
  171.1184 14.1 233
  173.0976 1.6 26
  173.1334 4.5 74
  175.1127 6.1 100
  175.1489 6.3 104
  177.1251 0.9 14
  178.0758 2.3 38
  179.0882 3.1 51
  180.0935 2.1 34
  181.1026 5.9 97
  182.1105 1.2 19
  183.0903 0.8 13
  183.1177 7.9 130
  184.1251 1.3 21
  185.0983 2.3 38
  185.1332 11.9 196
  187.1154 2.5 41
  187.1489 6.1 100
  188.1219 2.3 38
  189.1282 4.5 74
  191.0902 1.3 21
  192.0939 1.6 26
  193.1013 4.2 69
  194.1078 1.8 29
  195.1167 4 66
  196.1241 1.4 23
  197.0959 1.1 18
  197.134 4.1 67
  199.1138 1.7 28
  199.1477 5.2 86
  201.128 2.5 41
  201.1668 1.5 24
  203.1428 1.4 23
  203.1739 0.6 9
  205.1009 1.9 31
  206.1101 2.3 38
  207.1177 4.9 81
  208.1238 1.6 26
  209.1327 3 49
  210.1416 0.9 14
  211.1101 1.5 24
  211.1488 2 33
  213.1293 1 16
  213.1614 0.8 13
  217.1599 0.7 11
  219.1177 1.6 26
  220.1217 1.2 19
  221.1337 3.1 51
  222.1441 0.7 11
  223.1465 1.4 23
  225.1282 1 16
  225.1638 2.6 43
  227.1782 8.3 137
  233.1291 1.7 28
  234.1358 0.8 13
  235.1462 1.9 31
  237.1635 3.2 52
  238.143 0.7 11
  239.1453 1 16
  241.1648 1.1 18
  243.1639 0.8 13
  245.19 14.4 238
  247.1485 1.2 19
  248.152 1.4 23
  249.157 0.7 11
  251.1776 0.8 13
  253.1634 0.8 13
  265.1596 0.9 14
  266.1734 1.2 19
  267.1718 0.7 11
  295.2058 1.4 23
  313.2178 1.5 24
//