ACCESSION: MSBNK-EPA-ENTACT_AGILENT001431
RECORD_TITLE: dl-Norgestrel; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: dl-Norgestrel
CH$NAME: DTXSID3047477
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₂
CH$EXACT_MASS: 312.2089301378
CH$SMILES: CCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)C#C
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 6533-00-2
CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:16051930

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162065895
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0apl-6900000000-35e35062853abb760f5a
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  41.038577 20.573858 205
  43.017841 5.343047 53
  43.054227 10.112642 101
  53.038577 2.329296 23
  55.017841 10.309869 102
  55.054227 31.781486 317
  57.069877 5.807857 58
  65.038577 7.002392 69
  67.017841 1.972339 19
  67.054227 49.030463 489
  69.033491 1.317396 13
  69.069877 15.686397 156
  77.038577 19.938989 199
  79.054227 67.550002 674
  81.033491 2.819875 28
  81.069877 50.92112 508
  83.049141 75.073558 749
  83.085527 2.392272 23
  91.054227 93.635705 935
  93.033491 2.576237 25
  93.069877 35.98405 359
  95.049141 3.417487 34
  95.085527 23.44004 234
  97.064791 4.982869 49
  103.054227 7.997443 79
  104.062052 6.3065 63
  105.069877 64.863126 647
  107.049141 27.806864 277
  107.085527 21.684957 216
  109.064791 99.999996 999
  109.101177 10.295459 102
  111.080441 2.189676 21
  115.054227 7.801667 77
  116.062052 5.554686 55
  117.069877 34.425147 343
  119.085527 26.145622 261
  121.064791 2.447317 24
  121.101177 3.935164 39
  123.080441 7.577599 75
  123.116827 5.801512 57
  125.059706 2.425675 24
  127.054227 3.486516 34
  128.062052 17.405103 173
  128.083181 1.664279 16
  129.069877 31.138216 311
  130.077702 9.744034 97
  131.085527 30.091093 300
  133.064791 4.899337 48
  133.101177 13.228307 132
  134.072616 1.158806 11
  135.080441 34.403353 343
  135.116827 6.72868 67
  137.096091 2.712651 27
  137.132477 1.081953 10
  141.069877 12.570536 125
  142.077702 16.508823 164
  143.085527 19.441977 194
  144.093352 2.362849 23
  145.064791 3.314179 33
  145.101177 19.937215 199
  146.072616 2.411922 24
  147.080441 3.48286 34
  147.116827 3.485651 34
  148.088266 2.50981 25
  149.096091 13.184649 131
  149.132477 2.092341 20
  152.062052 1.803899 18
  153.069877 3.716957 37
  154.077702 2.184262 21
  155.085527 12.754709 127
  156.093352 6.445572 64
  157.064791 2.035631 20
  157.101177 9.335145 93
  158.109002 3.492665 34
  159.080441 2.542911 25
  159.116827 3.702873 36
  161.096091 8.765127 87
  161.132477 2.52103 25
  162.103916 1.349903 13
  163.111742 3.502272 34
  163.148127 2.477092 24
  165.069877 2.032982 20
  166.077702 4.717849 47
  167.085527 6.079689 60
  169.101177 5.432182 54
  170.109002 3.253011 32
  171.116827 10.55882 105
  173.096091 2.049098 20
  173.132477 2.087077 20
  175.111742 2.603474 26
  175.148127 1.54721 15
  177.127392 1.753324 17
  179.085527 8.214248 82
  180.093352 1.00712 10
  181.101177 7.344092 73
  183.116827 2.927412 29
  185.096091 2.202911 22
  185.132477 6.357922 63
  187.111742 3.252941 32
  187.148127 1.011056 10
  188.119567 1.89589 18
  189.127392 2.42546 24
  191.085527 2.192232 21
  193.101177 1.410919 14
  194.109002 1.196598 11
  195.116827 5.949269 59
  196.088266 1.066637 10
  196.124652 2.365116 23
  197.132477 4.809888 48
  198.140302 1.196577 11
  203.143042 2.058197 20
  205.101177 4.797241 47
  206.109002 1.279205 12
  207.116827 2.303877 23
  209.132477 1.594622 15
  211.111742 1.794322 17
  216.150867 1.860514 18
  219.116827 3.207321 32
  220.124652 2.895945 28
  225.163777 4.099337 40
  227.179427 3.102031 30
  239.143042 1.467975 14
  245.189992 1.266324 12
//