ACCESSION: MSBNK-Univ_Connecticut-CO000290
RECORD_TITLE: Naltrexone; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03di-1970000000-74dbd3342ec02525ddae
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  55.0541 3527.328 352
  79.0534 208.964 21
  80.0497 173.59 17
  82.0644 125.011 12
  91.0547 254.744 25
  94.0678 103.148 10
  103.0555 166.069 17
  105.069 162.134 16
  106.0659 112.768 11
  115.0549 550.94 55
  117.0638 375.12 37
  118.0645 495.409 49
  119.069 165.413 17
  127.0526 113.774 11
  128.0625 647.136 65
  129.0699 569.742 57
  130.0661 224.923 22
  131.0512 333.887 33
  132.0791 111.675 11
  133.0643 101.574 10
  134.0632 131.001 13
  139.0536 103.979 10
  141.0705 627.897 63
  142.0765 135.855 14
  143.0597 245.431 25
  143.0828 150.547 15
  144.0708 289.812 29
  145.0657 644.075 64
  146.0561 423.655 42
  147.0569 521.207 52
  148.0732 247.223 25
  152.061 749.016 75
  153.07 1217.753 122
  154.0679 411.281 41
  155.0831 585.046 58
  156.08 619.152 62
  157.0677 900.743 90
  158.0761 186.095 19
  160.0695 319.239 32
  161.0604 1689.55 169
  165.0694 1091.823 109
  166.0707 543.944 54
  167.0776 828.596 83
  168.0753 652.82 65
  169.0696 634.018 63
  170.0744 386.314 39
  171.069 591.605 59
  172.07 208.745 21
  172.096 104.897 10
  173.0597 557.499 56
  174.0631 202.186 20
  177.0709 105.815 11
  178.077 354.176 35
  179.0845 327.809 33
  180.0816 527.328 53
  181.0708 1117.621 112
  182.0888 724.967 72
  183.0705 1506.34 150
  184.0729 2388.719 239
  185.0621 1476.607 148
  186.0863 270.354 27
  187.0736 201.487 20
  189.0716 163.314 16
  191.0801 216.703 22
  192.0856 131.92 13
  193.0773 264.233 26
  194.083 425.186 42
  195.0765 473.546 47
  196.0783 607.346 61
  197.0711 861.39 86
  198.0853 968.518 97
  199.0736 906.428 91
  200.0861 759.51 76
  201.0898 121.119 12
  202.0791 109.095 11
  204.0819 133.975 13
  205.0784 132.532 13
  206.0897 160.21 16
  207.0772 313.817 31
  208.0811 372.147 37
  209.0773 391.43 39
  210.0869 866.2 87
  211.0663 2555.313 255
  212.0709 10000 999
  213.0786 1313.948 131
  214.0897 220.638 22
  215.081 106.559 11
  219.0792 107.39 11
  220.0875 169.042 17
  221.0887 150.24 15
  222.0894 275.251 27
  223.0761 239.965 24
  224.0847 496.283 50
  225.0822 358.505 36
  226.0858 1743.332 174
  227.0854 301.093 30
  228.1011 841.277 84
  234.09 178.487 18
  235.0862 131.526 13
  236.0804 252.033 25
  237.0861 194.753 19
  238.1033 474.421 47
  239.102 278.662 28
  240.0987 557.936 56
  241.1013 113.992 11
  242.0978 145.955 15
  250.0867 130.039 13
  252.1044 516.397 52
  254.1078 201.093 20
  266.1165 236.729 24
  267.1248 787.932 79
  270.1107 236.117 24
  282.135 100.219 10
//