ACCESSION: MSBNK-BAFG-CSL2311109513
RECORD_TITLE: Norgestrel; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a7l-3900000000-b956f277280df5472ea6
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  43.0298 0.7 12
  55.0268 1.6 29
  65.0452 2.2 40
  67.0618 11.6 211
  69.0378 0.6 10
  77.0445 16.5 300
  79.0598 32 583
  81.0399 1.3 23
  81.0757 24.9 453
  83.0548 24.7 450
  91.0592 54.8 999
  93.0747 20.3 370
  94.0473 0.7 12
  95.0524 2.3 41
  95.0901 8.4 153
  97.0692 1.8 32
  103.0592 5.9 107
  104.0673 0.9 16
  105.0736 32.6 594
  107.0526 15.5 282
  107.0895 9.2 167
  109.0683 50.4 918
  109.1039 2.6 47
  115.0575 15.4 280
  116.0647 7 127
  117.0728 24.7 450
  118.0824 0.7 12
  119.0887 17.5 319
  121.067 2.7 49
  121.1042 3.2 58
  123.0826 4.9 89
  123.1195 3.2 58
  125.098 0.6 10
  127.0583 2.7 49
  128.0647 19.1 348
  129.0723 26.3 479
  130.0804 6.5 118
  131.0538 0.9 16
  131.0881 21.2 386
  132.0627 1 18
  132.0974 0.6 10
  133.0673 4 72
  133.1044 10.5 191
  134.078 1 18
  135.0831 15.9 289
  135.1189 3.5 63
  137.0968 0.9 16
  141.0721 10.8 196
  142.0784 7.2 131
  143.0874 16.5 300
  144.0607 0.7 12
  144.0962 2.5 45
  145.0685 1.3 23
  145.1024 12.4 226
  146.075 1.5 27
  147.0823 3.4 61
  147.1209 2.5 45
  148.0902 1 18
  149.0985 5.9 107
  149.1355 0.8 14
  151.1176 0.8 14
  152.0639 1.8 32
  153.0721 4.9 89
  154.0798 3.6 65
  155.0871 11.5 209
  156.0955 3.6 65
  157.0658 1.2 21
  157.1022 9.9 180
  158.1107 1 18
  159.0837 3.1 56
  159.1177 5.4 98
  160.0889 0.7 12
  161.0979 7.5 136
  161.1365 0.7 12
  163.1123 2 36
  165.071 6.2 113
  166.0805 2.8 51
  167.0858 5.6 102
  168.0951 2.8 51
  169.1022 6.8 123
  170.1131 2 36
  171.118 5.6 102
  172.1221 0.6 10
  173.0963 1.1 20
  173.1361 1.8 32
  175.1144 2.3 41
  175.1542 0.6 10
  178.0798 2.5 45
  179.0878 4.5 82
  180.094 2.2 40
  181.1021 4.5 82
  182.1105 1 18
  183.1164 4.1 74
  184.1257 0.7 12
  185.0989 1.1 20
  185.1347 4.1 74
  187.1084 1.3 23
  187.1488 1.5 27
  188.119 1.6 29
  189.1283 1.2 21
  190.0803 0.6 10
  191.0882 2.4 43
  192.0957 1.3 23
  193.1018 3.1 56
  194.1108 1.1 20
  195.1186 2.4 43
  196.1269 0.6 10
  197.0927 0.7 12
  197.1335 1.5 27
  199.1444 1.4 25
  201.1284 1.6 29
  203.0879 0.8 14
  205.1017 2.4 43
  206.1112 1 18
  207.1194 2.2 40
  208.1249 1.3 23
  209.1324 1.2 21
  211.1104 0.6 10
  221.1312 1.6 29
  223.1497 0.9 16
  227.1829 1.1 20
  235.1457 0.6 10
  245.1886 1.2 21
//