ACCESSION: MSBNK-EPA-ENTACT_AGILENT001432
RECORD_TITLE: dl-Norgestrel; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-06r2-1931000000-588463bd409fa040c63b
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  41.038577 3.175375 31
  55.017841 6.180797 61
  55.054227 9.617052 96
  57.033491 4.328861 43
  57.069877 2.68753 26
  67.054227 10.606899 105
  69.033491 1.049258 10
  69.069877 3.718257 37
  77.038577 1.739059 17
  79.054227 7.095592 70
  81.069877 8.91055 89
  83.049141 21.148573 211
  91.054227 14.865975 148
  93.069877 19.146056 191
  95.085527 9.677888 96
  97.064791 1.26813 12
  97.101177 3.886914 38
  103.054227 1.614697 16
  104.062052 1.170696 11
  105.069877 13.666259 136
  107.049141 9.038598 90
  107.085527 8.740013 87
  109.064791 57.103719 570
  109.101177 11.848454 118
  115.054227 2.911636 29
  117.069877 12.581342 125
  118.077702 1.078769 10
  119.085527 19.041686 190
  121.064791 6.386026 63
  121.101177 8.384743 83
  123.080441 7.631001 76
  123.116827 6.97134 69
  125.096091 7.655993 76
  129.069877 6.156949 61
  131.085527 21.991588 219
  133.064791 3.468313 34
  133.101177 25.062339 250
  134.072616 1.58143 15
  135.080441 27.2686 272
  135.116827 13.792032 137
  137.096091 4.01392 40
  137.132477 2.635087 26
  141.069877 2.435478 24
  142.077702 1.742827 17
  143.085527 9.11537 91
  145.101177 24.847235 248
  145.122306 2.248002 22
  147.080441 5.788992 57
  147.116827 14.15103 141
  149.096091 10.455065 104
  149.132477 3.440839 34
  151.111742 3.759312 37
  155.085527 6.931687 69
  157.064791 1.783528 17
  157.101177 19.441511 194
  159.080441 5.985377 59
  159.116827 23.440918 234
  161.096091 12.081547 120
  161.132477 4.022788 40
  163.111742 13.218456 132
  163.148127 1.161547 11
  165.069877 1.99797 19
  167.085527 6.079732 60
  168.093352 1.660375 16
  169.101177 9.881584 98
  171.080441 2.014794 20
  171.116827 18.173858 181
  173.096091 4.066976 40
  173.132477 6.554919 65
  175.111742 10.132699 101
  175.148127 3.450687 34
  177.127392 1.216832 12
  179.085527 2.597551 25
  181.101177 1.502285 15
  183.116827 13.629422 136
  185.096091 6.307078 63
  185.132477 24.381509 243
  187.111742 5.827573 58
  187.148127 17.798749 177
  189.127392 5.729659 57
  190.135217 1.340504 13
  193.101177 1.440893 14
  194.109002 1.052603 10
  195.116827 5.303668 52
  197.096091 2.026696 20
  197.132477 10.863352 108
  199.111742 2.289216 22
  199.148127 12.080698 120
  200.155952 1.292163 12
  201.127392 5.818555 58
  203.143042 3.088741 30
  203.179427 1.370601 13
  207.116827 5.003708 49
  209.132477 6.101154 60
  211.148127 1.98817 19
  213.127392 4.084296 40
  213.163777 5.716329 57
  215.179427 3.226656 32
  217.158692 1.489644 14
  221.132477 6.983544 69
  223.148127 4.939663 49
  225.127392 1.044585 10
  225.163777 8.429367 84
  227.143042 2.542346 25
  227.179427 18.25711 182
  228.150867 1.481248 14
  235.148127 7.236096 72
  237.163777 8.564249 85
  238.135217 1.544349 15
  239.143042 2.000462 19
  239.179427 1.312782 13
  241.158692 1.805755 18
  245.189992 71.366289 712
  248.155952 4.157654 41
  249.163777 1.658726 16
  251.179427 1.847611 18
  252.150867 1.196966 11
  253.158692 3.236804 32
  253.195077 4.496479 44
  255.174342 2.427922 24
  262.171602 1.128769 11
  266.166517 3.08375 30
  267.174342 2.726464 27
  267.210727 2.43064 24
  269.189992 1.498161 14
  277.195077 9.876531 98
  285.184906 1.486484 14
  295.205642 25.104914 250
  313.216207 99.999999 999
//