ACCESSION: MSBNK-Univ_Connecticut-CO000289
RECORD_TITLE: Naltrexone; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Naltrexone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₃NO₄
CH$EXACT_MASS: 341.16271
CH$SMILES: [H]Oc(c([H])6)c(O5)c(c(c([H])6)3)C(C([H])([H])1)(C([H])54)C(O[H])(C([H])([H])C([H])([H])C(=O)4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
CH$LINK: PUBCHEM CID:4428
CH$LINK: INCHIKEY DQCKKXVULJGBQN-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 342.17065
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0490000000-699224253d055d501b83
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  55.0543 4331.941 433
  69.0331 103.018 10
  79.0536 117.642 12
  80.0508 217.781 22
  81.0692 114.438 11
  82.0654 231.058 23
  91.0567 120.799 12
  94.0644 126.23 13
  103.0538 110.91 11
  106.0658 162.767 16
  115.057 157.892 16
  117.0666 124.188 12
  118.0649 378.598 38
  119.0663 199.675 20
  121.0646 146.379 15
  123.0463 137.651 14
  128.061 176.927 18
  129.0689 249.489 25
  130.0659 114.949 11
  131.0806 214.67 21
  132.0793 142.711 14
  134.057 114.856 11
  134.0979 217.874 22
  137.0617 178.505 18
  141.0702 247.679 25
  143.067 183.38 18
  143.0828 110.539 11
  144.0688 104.225 10
  145.0656 328.087 33
  146.0605 507.892 51
  147.0633 1138.347 114
  148.0758 670.381 67
  149.0586 135.701 14
  152.0657 182.869 18
  153.0712 789.694 79
  154.0739 137.512 14
  155.0831 331.244 33
  156.079 141.411 14
  157.0658 623.955 62
  158.0857 245.543 25
  159.0883 123.909 12
  160.0747 577.53 58
  161.0607 2194.522 219
  162.0597 108.774 11
  165.0732 459.331 46
  166.0755 226.137 23
  167.0855 699.164 70
  168.0797 332.126 33
  169.0686 430.966 43
  170.0764 221.634 22
  171.0803 456.035 46
  172.1101 276.509 28
  173.0624 1393.222 139
  174.0573 404.921 40
  175.0724 243.175 24
  177.0728 119.591 12
  178.0773 148.097 15
  179.0878 428.227 43
  180.0817 205.2 20
  181.0687 1612.349 161
  182.092 641.597 64
  183.0791 771.588 77
  184.0739 1011.606 101
  185.066 1582.637 158
  186.0824 245.172 24
  187.075 434.633 43
  188.0854 135.376 14
  191.0849 163.556 16
  193.0811 259.749 26
  194.0889 385.794 39
  195.0815 654.132 65
  196.0841 624.42 62
  197.07 826.834 83
  198.0844 981.894 98
  199.0765 1584.494 158
  200.0945 1035.747 103
  200.1102 552.925 55
  201.0959 465.181 46
  202.1034 301.393 30
  203.0789 110.817 11
  206.0992 145.915 15
  207.0834 455.525 46
  208.0862 340.529 34
  209.0836 595.172 59
  210.0898 1408.078 141
  211.0767 2240.483 224
  212.072 10000 999
  213.0819 2427.112 242
  214.0886 605.85 61
  215.0772 358.032 36
  219.079 120.241 12
  220.0887 159.796 16
  221.0859 196.286 20
  222.0923 378.273 38
  223.0779 356.871 36
  224.0942 727.484 73
  225.086 704.271 70
  226.0866 2726.091 272
  227.0829 1218.199 122
  228.1024 4823.584 482
  232.088 108.217 11
  234.0923 288.115 29
  235.0841 309.796 31
  236.1034 433.148 43
  237.0882 285.283 28
  238.1141 947.539 95
  239.1111 908.078 91
  240.1035 1197.772 120
  241.0986 657.382 66
  242.1093 744.661 74
  249.0999 105.942 11
  250.0984 262.999 26
  251.0933 209.378 21
  252.105 1525.534 152
  253.0998 469.824 47
  254.1139 1056.639 106
  255.0981 249.211 25
  264.1179 335.655 34
  265.1075 125.673 13
  266.1206 528.784 53
  267.1262 7790.158 778
  268.1157 645.311 64
  269.1081 217.642 22
  270.113 3700.093 370
  278.1195 110.446 11
  280.1353 206.546 21
  282.1462 2087.279 209
  296.1598 229.434 23
  306.1476 119.824 12
  324.1602 1757.66 176
//