ACCESSION: MSBNK-Univ_Connecticut-CO000095
RECORD_TITLE: Buprenorphine; 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$NAME: Buprenorphine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₁NO₄
CH$EXACT_MASS: 467.30356
CH$SMILES: C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
CH$LINK: PUBCHEM CID:2476
CH$LINK: INCHIKEY RMRJXGBAOAMLHD-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$FOCUSED_ION: PRECURSOR_M/Z 468.31150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05nb-2593000000-1809f887d07842f24391
PK$NUM_PEAK: 267
PK$PEAK: m/z int. rel.int.
  55.0556 6743.581 674
  56.0513 605.46 60
  57.0712 948.651 95
  58.0657 175.268 18
  59.0503 182.515 18
  67.0548 270.068 27
  69.0709 909.977 91
  70.0663 209.49 21
  71.0456 244.491 24
  71.0626 334.417 33
  71.0772 290.9 29
  79.0562 197.01 20
  81.072 441.664 44
  82.0669 228.307 23
  83.0874 4582.385 458
  84.0826 5339.617 533
  85.0661 206.11 21
  85.1037 590.835 59
  91.0561 287.033 29
  93.0728 308.45 31
  95.0517 117.777 12
  95.0886 300.975 30
  96.0845 118.037 12
  97.0675 455.964 46
  98.0979 639.259 64
  99.0843 514.137 51
  100.1159 161.293 16
  101.0982 4410.14 441
  105.0729 413.715 41
  107.0868 270.816 27
  108.0832 122.164 12
  109.0669 437.439 44
  109.1041 136.009 14
  110.0965 241.729 24
  111.0802 150.309 15
  111.12 206.955 21
  112.1138 789.08 79
  115.0566 182.483 18
  117.0719 227.137 23
  119.0868 231.069 23
  121.0663 639.909 64
  121.1049 117.55 12
  123.0438 290.543 29
  123.0825 872.928 87
  123.1214 306.63 31
  125.0965 149.204 15
  128.062 100.39 10
  129.0764 224.927 22
  131.0467 136.529 14
  131.0866 555.086 55
  133.0649 127.462 13
  133.103 200.585 20
  134.0893 146.019 15
  135.0831 579.461 58
  136.09 144.264 14
  137.0574 110.367 11
  137.0979 593.76 59
  140.1108 123.854 12
  141.0725 355.216 35
  143.0529 312.545 31
  143.0887 101.397 10
  144.066 138.772 14
  145.0677 405.59 41
  146.0671 134.872 13
  147.0463 486.513 49
  147.086 189.015 19
  148.0768 154.014 15
  149.0625 292.688 29
  149.0801 203.022 20
  149.096 384.465 38
  150.1011 107.28 11
  151.1132 303.802 30
  153.07 334.417 33
  155.0874 171.953 17
  157.0679 686.058 69
  158.0868 193.89 19
  159.083 812.155 81
  160.0728 207.995 21
  161.0633 931.752 93
  161.104 151.609 15
  162.0557 327.592 33
  162.0722 243.939 24
  162.0983 262.463 26
  163.0904 393.24 39
  164.0742 208.807 21
  165.0727 602.86 60
  166.0854 227.299 23
  167.0987 707.832 71
  169.0702 559.311 56
  171.0608 329.542 33
  171.0816 165.161 16
  172.0718 118.395 12
  173.0626 1443.614 144
  173.115 142.184 14
  174.0809 261.066 26
  174.1083 152.389 15
  175.0776 688.008 69
  176.0756 453.039 45
  177.0869 382.19 38
  178.0833 200.975 20
  179.0895 432.239 43
  180.0919 124.082 12
  181.0705 914.202 91
  181.1103 127.754 13
  182.0729 234.287 23
  183.0822 596.36 60
  184.0549 2355.866 235
  185.0638 1121.872 112
  185.1082 134.807 13
  186.0782 393.565 39
  187.0779 3857.654 385
  188.0753 484.888 48
  189.0829 496.913 50
  190.0897 781.605 78
  190.1304 119.337 12
  191.0867 685.408 68
  192.0921 113.585 11
  193.0809 1579.786 158
  194.0759 255.639 26
  195.0834 1177.446 118
  196.0875 296.978 30
  197.0804 1613.26 161
  198.0757 508.612 51
  199.0785 1378.291 138
  200.0805 393.24 39
  201.0885 524.862 52
  202.0884 1320.117 132
  203.0893 624.634 62
  204.111 563.536 56
  205.0967 535.262 53
  205.1595 173.676 17
  206.0825 211.927 21
  207.0852 1086.123 109
  208.0833 353.266 35
  209.0957 985.7 98
  210.0715 651.609 65
  211.0784 3548.911 355
  212.084 866.103 87
  213.0919 1018.525 102
  214.0894 486.513 49
  215.098 670.783 67
  216.1101 843.029 84
  217.0984 698.083 70
  218.0812 381.865 38
  218.1311 176.991 18
  219.092 1329.217 133
  220.0927 342.866 34
  221.0978 1581.085 158
  222.0791 282.093 28
  223.0803 2852.129 285
  224.0874 782.255 78
  225.0925 3245.044 324
  226.0966 586.61 59
  227.089 1207.345 121
  228.0983 586.61 59
  229.0985 573.611 57
  230.1166 400.39 40
  231.095 466.688 47
  232.093 353.916 35
  233.101 570.361 57
  234.0922 332.792 33
  235.0905 1189.47 119
  236.0864 809.23 81
  237.0934 2284.693 228
  238.0972 920.377 92
  239.1075 2554.436 255
  240.0863 1244.394 124
  241.0981 1422.164 142
  242.1006 912.902 91
  243.106 2353.591 235
  244.1195 581.085 58
  245.1077 928.177 93
  246.1045 169.743 17
  247.1117 899.903 90
  248.0995 256.159 26
  249.0991 978.551 98
  250.104 579.786 58
  251.1071 1307.117 131
  252.0964 988.625 99
  253.0982 2048.749 205
  254.1131 533.312 53
  255.1072 1168.346 117
  256.1203 1225.869 122
  257.1218 397.79 40
  258.1221 193.63 19
  259.1156 293.338 29
  260.1268 128.729 13
  261.116 452.064 45
  262.1053 397.79 40
  263.1124 1046.799 105
  264.1145 400.39 40
  265.1229 1354.566 135
  266.1171 844.654 84
  267.1059 3353.916 335
  268.1189 1055.249 105
  269.1201 916.152 92
  270.1207 496.263 50
  271.1306 304.322 30
  273.1291 312.252 31
  275.1118 178.193 18
  276.1172 190.218 19
  277.1246 507.637 51
  278.128 388.69 39
  279.1331 872.278 87
  280.1329 553.461 55
  281.133 1044.199 104
  282.1377 655.509 65
  283.1352 439.389 44
  284.1342 411.765 41
  285.1367 167.501 17
  286.1441 157.686 16
  289.1277 178.031 18
  290.1323 154.631 15
  291.1388 487.163 49
  292.1391 293.858 29
  293.14 373.741 37
  294.1491 351.316 35
  295.1394 711.732 71
  296.1435 729.607 73
  297.1504 560.936 56
  298.1486 697.433 70
  299.1335 156.549 16
  303.1551 111.635 11
  305.1519 159.799 16
  306.1531 307.507 31
  307.1541 334.417 33
  308.1644 616.835 62
  309.1536 274.066 27
  310.1517 489.763 49
  311.1636 295.288 29
  312.1632 538.512 54
  319.1718 153.884 15
  320.1672 116.932 12
  321.1784 266.103 27
  322.1772 220.539 22
  323.1681 159.896 16
  324.165 1694.508 169
  325.1583 123.204 12
  326.1799 707.832 71
  334.1804 118.882 12
  335.1976 168.703 17
  336.2003 367.891 37
  337.192 150.081 15
  338.1801 2025.349 202
  339.191 305.232 30
  340.1933 751.381 75
  342.1731 1916.477 191
  351.2008 149.789 15
  352.1938 905.427 90
  353.2188 176.926 18
  354.1795 652.909 65
  356.1893 117.29 12
  364.2311 280.338 28
  366.2105 268.801 27
  367.2169 184.758 18
  368.2211 1542.411 154
  370.2051 1254.469 125
  378.2069 185.96 19
  380.2247 145.304 15
  382.2462 142.249 14
  394.2453 100.032 10
  396.2221 10000 999
  408.2572 136.497 14
  410.2377 256.224 26
  414.2705 2024.049 202
  426.2733 129.932 13
  468.3151 5989.6 598
//