ACCESSION: MSBNK-Univ_Connecticut-CO000415
RECORD_TITLE: Strychnine; 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$NAME: Strychnine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₂N₂O₂
CH$EXACT_MASS: 334.16813
CH$SMILES: [H]c(c([H])7)c([H])c(c(c([H])7)1)N(C(=O)5)C([H])(C([H])42)C1(C([H])([H])6)C([H])(N3C([H])([H])6)C([H])([H])C([H])(C(=C([H])C([H])([H])OC([H])(C([H])([H])5)4)C([H])([H])3)2
CH$IUPAC: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
CH$LINK: PUBCHEM CID:5304
CH$LINK: INCHIKEY QMGVPVSNSZLJIA-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$FOCUSED_ION: PRECURSOR_M/Z 335.17607
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0arr-1940000000-f4f3af94b40551059b66
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  55.0191 249.223 25
  65.0394 248.903 25
  67.0525 355.713 36
  68.0486 100.96 10
  69.0566 123.949 12
  72.0388 106.81 11
  77.0388 542.505 54
  78.0366 100.96 10
  79.0553 703.839 70
  80.0534 276.737 28
  81.0714 474.406 47
  82.0636 260.558 26
  83.0528 107.77 11
  91.0557 1006.399 101
  93.0641 783.821 78
  94.0632 609.689 61
  95.0513 288.711 29
  96.081 261.837 26
  97.9902 150.183 15
  103.0504 153.748 15
  105.0729 400.686 40
  106.0657 811.243 81
  107.0757 391.636 39
  108.0799 215.539 22
  115.0539 733.547 73
  117.0681 633.912 63
  118.0636 748.172 75
  120.0862 246.938 25
  121.0521 133.684 13
  121.0671 219.744 22
  122.0573 490.859 49
  124.081 196.435 20
  127.0477 160.192 16
  128.0616 1426.417 142
  129.0703 5617.002 561
  130.0661 1137.569 114
  132.0363 119.104 12
  132.0638 199.36 20
  132.0789 223.949 22
  136.0785 118.784 12
  140.045 106.81 11
  142.0631 492.23 49
  143.0768 1124.314 112
  144.0787 1898.08 190
  145.0673 149.543 15
  146.0655 168.601 17
  148.0717 154.388 15
  152.0567 242.733 24
  153.0687 400.686 40
  154.0649 1038.391 104
  155.0741 916.362 92
  156.0811 10000 999
  157.09 114.58 11
  158.0897 296.801 30
  160.0861 154.388 15
  165.0707 249.223 25
  166.0677 822.212 82
  167.0727 1901.28 190
  168.0813 2259.598 226
  169.0818 774.223 77
  169.6277 106.81 11
  170.0579 245.978 25
  170.0961 991.316 99
  171.0905 452.468 45
  172.0759 313.94 31
  174.9955 106.81 11
  177.0791 160.192 16
  178.0737 168.601 17
  179.0791 303.931 30
  180.082 1278.336 128
  181.0888 491.316 49
  182.0991 1065.356 106
  183.0694 557.13 56
  184.0758 8350.091 834
  184.1283 145.978 15
  185.074 594.15 59
  186.0911 160.192 16
  191.0709 1084.095 108
  192.0822 866.088 87
  193.0894 1085.009 108
  194.0945 2304.388 230
  195.0907 246.298 25
  196.0795 734.918 73
  197.0776 316.545 32
  198.0908 464.808 46
  200.0714 199.36 20
  202.0807 106.81 11
  204.0848 1621.115 162
  205.0853 860.146 86
  206.097 1495.887 149
  207.1056 592.322 59
  209.1024 165.722 17
  210.0945 448.583 45
  211.084 106.81 11
  215.0872 195.795 20
  216.0847 395.841 40
  217.0897 1788.391 179
  218.0994 1170.475 117
  219.1057 526.051 53
  220.0801 2873.4 287
  221.0847 419.47 42
  222.0925 1108.318 111
  224.1029 154.388 15
  228.0898 306.81 31
  229.0858 291.956 29
  230.0966 841.865 84
  231.0999 550.731 55
  232.106 694.241 69
  233.0916 481.718 48
  234.0956 967.093 97
  234.1301 393.876 39
  235.1347 437.569 44
  236.1222 264.762 26
  237.1072 148.537 15
  242.0993 439.854 44
  243.1008 148.537 15
  244.1086 295.475 30
  245.0997 288.391 29
  246.0945 808.044 81
  247.106 578.611 58
  248.1127 787.477 79
  249.1145 242.093 24
  250.1175 179.296 18
  257.0854 483.09 48
  258.1021 227.834 23
  259.1036 246.298 25
  260.0967 155.027 15
  261.1199 289.031 29
  262.1307 469.835 47
  264.0945 480.804 48
  266.1032 125.594 13
  272.1186 143.053 14
  273.1524 101.325 10
  274.1245 308.775 31
  275.128 252.788 25
  290.1139 229.799 23
  335.1705 964.351 96
//