ACCESSION: MSBNK-BAFG-CSL2311109518
RECORD_TITLE: Norgestrel; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-06r2-1941000000-0b275a4b5a1ab54c813f
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  67.0616 5.6 48
  69.0771 2.2 19
  77.044 3.2 27
  79.06 11.2 96
  81.0386 1.7 14
  81.0757 13 112
  83.055 19.1 165
  83.0903 1.2 10
  91.0588 19.4 167
  93.0744 15.3 132
  95.0532 1.8 15
  95.0903 14.2 122
  97.0678 3.2 27
  103.0569 1.6 13
  105.0739 20.9 180
  107.0529 10.8 93
  107.0888 13.7 118
  109.0683 65.3 564
  109.1047 6.5 56
  115.0563 3 25
  116.0664 1.5 12
  117.0731 17.1 147
  119.089 23 198
  121.0672 4.3 37
  121.1044 11 95
  123.0835 16.3 140
  123.1193 9 77
  125.0982 4.9 42
  128.0647 2.8 24
  129.0719 16.2 140
  130.0803 2.3 19
  131.0881 33 285
  133.0668 3.2 27
  133.1037 32.3 279
  135.0828 29.2 252
  135.1184 11.2 96
  137.0983 4.4 38
  137.1351 4.2 36
  141.0714 6 51
  142.0783 2.9 25
  143.0877 22.7 196
  144.0968 1.8 15
  145.066 1.4 12
  145.1032 28.5 246
  147.0814 3.7 32
  147.1194 11.8 102
  149.098 20.6 178
  149.1346 4.4 38
  151.1138 1.9 16
  154.0791 1.2 10
  155.0879 9.4 81
  156.0948 2 17
  157.0696 1.8 15
  157.1024 27.8 240
  159.0807 2.9 25
  159.1179 28.6 247
  161.0974 14.2 122
  161.1334 6.6 57
  163.1134 15 129
  163.1496 1.5 12
  165.0704 1.7 14
  167.0863 6.7 57
  168.0928 1.9 16
  169.1022 13.6 117
  170.1097 1.9 16
  171.0847 1.6 13
  171.1191 23.9 206
  172.1259 1.4 12
  173.0982 3.3 28
  173.134 12.2 105
  175.1125 14.5 125
  175.1483 8.8 76
  177.1276 3.4 29
  179.0871 3.8 32
  180.0941 1.4 12
  181.1031 9.5 82
  183.1187 20.9 180
  184.1257 1.2 10
  185.0947 3.6 31
  185.1333 36.8 318
  187.1149 5.7 49
  187.1498 17.9 154
  188.1223 1.9 16
  189.1296 8.8 76
  192.0938 1.7 14
  193.1033 5.4 46
  195.1178 12.3 106
  197.1018 2.6 22
  197.1328 14.6 126
  199.1125 3.7 32
  199.1482 16.8 145
  201.1283 7.6 65
  201.1642 3.3 28
  203.1433 5.2 44
  203.1798 1.7 14
  205.1007 2 17
  206.1103 2 17
  207.1157 8.9 76
  208.1248 2.7 23
  209.1348 9 77
  210.1369 1.2 10
  211.1125 4 34
  211.1481 6.9 59
  213.1313 6.2 53
  213.165 4.5 38
  215.1446 3.8 32
  217.1579 1.7 14
  219.1158 1.8 15
  220.129 2.2 19
  221.1323 11.3 97
  222.1438 1.8 15
  223.147 7.2 62
  225.1307 4.1 35
  225.1648 12.8 110
  227.1436 2.5 21
  227.1798 32.3 279
  233.1339 2.7 23
  234.1384 1.3 11
  235.1487 11.6 100
  237.1649 16.9 146
  238.1383 1.3 11
  239.1415 5.9 51
  239.1806 3.3 28
  241.1583 4.3 37
  243.1757 4.9 42
  245.19 114.4 989
  247.1466 1.3 11
  248.1569 6.3 54
  249.1645 8 69
  251.1802 5.3 45
  253.161 2.7 23
  253.1951 4.1 35
  266.1649 6.7 57
  267.1725 6.9 59
  277.1964 16.3 140
  295.2064 31.4 271
  313.2173 115.5 999
//