ACCESSION: MSBNK-Univ_Connecticut-CO000420
RECORD_TITLE: Strychnine_N_Oxide; 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$NAME: Strychnine_N_Oxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₂N₂O₃
CH$EXACT_MASS: 350.16304
CH$SMILES: C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-]
CH$IUPAC: InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1
CH$LINK: PUBCHEM CID:73393
CH$LINK: INCHIKEY ADTDBAKUQAKBGZ-VXJIXCKJSA-N
CH$LINK: COMPTOX DTXSID80993305

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$FOCUSED_ION: PRECURSOR_M/Z 351.17098
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fu-1930000000-490dd64fb6c53c291a1e
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  55.0177 127.321 13
  56.0506 204.018 20
  65.0382 108.036 11
  67.0514 299.554 30
  68.0498 320.536 32
  69.0587 112.143 11
  70.0658 144.271 14
  77.0394 368.899 37
  78.0418 131.295 13
  79.0542 889.435 89
  80.0516 625.744 63
  81.0317 102.574 10
  81.043 106.652 11
  81.0655 287.202 29
  82.0658 821.131 82
  91.055 1403.571 140
  92.0541 569.494 57
  93.0622 1642.857 164
  94.0351 163.244 16
  94.0643 1547.619 155
  95.0546 397.47 40
  96.0822 197.024 20
  103.0552 287.202 29
  104.0535 215.923 22
  105.0686 1216.815 122
  106.0663 1629.464 163
  107.0369 117.068 12
  107.0728 4151.786 415
  108.0812 2997.024 299
  109.0873 321.577 32
  110.0616 239.286 24
  115.0552 419.494 42
  116.0615 214.286 21
  117.0621 1464.583 146
  118.0662 1657.738 166
  119.0724 2080.357 208
  120.0811 10000 999
  121.0815 992.56 99
  122.0616 963.095 96
  122.0976 472.47 47
  128.0599 209.226 21
  129.0686 896.131 90
  130.0659 3013.393 301
  131.0715 807.292 81
  132.0374 151.786 15
  132.0803 1974.702 197
  133.0724 1254.762 125
  134.056 262.202 26
  134.0959 2833.333 283
  135.0654 122.411 12
  135.1035 645.089 64
  136.0761 2712.798 271
  138.0925 473.661 47
  142.0656 292.708 29
  143.0739 3625 362
  144.0813 5486.607 548
  145.0695 251.935 25
  146.0598 389.435 39
  146.0926 760.417 76
  147.0723 344.048 34
  148.0782 433.929 43
  153.0721 114.777 11
  154.0657 693.601 69
  155.0734 591.22 59
  156.0813 1261.458 126
  157.0872 317.708 32
  158.0918 386.905 39
  159.0712 101.369 10
  160.0771 410.417 41
  161.0835 752.53 75
  162.0919 1633.929 163
  163.0998 537.351 54
  165.0696 100.089 10
  166.0653 231.399 23
  167.0735 1705.357 170
  168.0812 2510.417 251
  169.0844 578.125 58
  170.0959 864.286 86
  171.0916 704.613 70
  172.0765 207.887 21
  174.0917 118.199 12
  176.1063 101.235 10
  179.0744 191.518 19
  180.0815 1648.81 165
  181.0878 578.125 58
  182.0946 1092.411 109
  183.0708 918.601 92
  184.0871 1126.488 113
  185.0869 112.173 11
  186.0923 212.351 21
  191.0732 325.893 33
  192.0811 621.429 62
  193.0882 571.726 57
  194.0952 1112.649 111
  195.0919 283.78 28
  196.0775 1141.518 114
  197.0854 440.476 44
  198.0917 574.554 57
  201.078 115.268 12
  204.0815 1387.054 139
  205.0884 486.31 49
  206.0942 1362.798 136
  207.0978 498.214 50
  208.1025 715.625 71
  209.0981 500.744 50
  210.0935 520.982 52
  212.1012 280.952 28
  216.0846 142.277 14
  217.0895 878.72 88
  218.0963 1131.399 113
  219.0952 643.75 64
  220.0794 3267.857 326
  221.1027 775.298 77
  222.0945 615.923 62
  223.1139 284.077 28
  224.1016 117.693 12
  230.0952 573.363 57
  231.0995 323.958 32
  232.0942 1568.452 157
  233.093 1009.524 101
  234.1017 1538.69 154
  235.1077 593.452 59
  236.1062 418.304 42
  237.1053 219.643 22
  238.0965 109.122 11
  242.0951 164.732 16
  243.1011 154.167 15
  244.1069 403.274 40
  245.1037 256.548 26
  246.0966 1348.065 135
  247.1132 707.44 71
  248.1091 681.696 68
  249.1255 494.494 49
  250.0984 181.845 18
  256.1033 132.455 13
  257.0934 216.071 22
  258.0999 538.542 54
  259.1072 354.167 35
  260.1073 714.583 71
  261.1197 578.274 58
  262.1196 439.881 44
  263.145 580.952 58
  264.1094 212.798 21
  270.0956 141.429 14
  271.1086 112.232 11
  272.1058 268.304 27
  273.1166 297.768 30
  274.113 352.381 35
  275.1329 415.476 42
  276.1194 317.708 32
  277.1279 474.107 47
  278.1213 137.455 14
  279.1268 174.405 17
  286.1189 107.604 11
  287.1211 224.107 22
  288.1175 139.583 14
  289.1331 280.06 28
  290.1257 115.878 12
  291.1459 296.131 30
  303.1454 294.792 29
  304.1397 112.649 11
  305.1577 374.702 37
  306.1384 109.687 11
  319.143 508.036 51
  333.16 1069.494 107
  334.1685 192.262 19
//