ACCESSION: MSBNK-Univ_Connecticut-CO000414
RECORD_TITLE: Strychnine; 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$NAME: Strychnine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 335.17607
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001r-0973000000-8196755eea79b4fbd6e3
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  67.0532 189.949 19
  68.0495 146.004 15
  69.0309 119.724 12
  79.054 213.926 21
  81.0698 327.012 33
  82.067 179.193 18
  91.0546 471.959 47
  93.0687 474.939 47
  94.0686 264.183 26
  95.0523 241.371 24
  95.0835 170.36 17
  105.0706 134.3 13
  106.0662 349.499 35
  108.0841 640.477 64
  109.0626 126.253 13
  110.0909 126.632 13
  118.0653 213.926 21
  121.0676 228.312 23
  122.0587 182.064 18
  122.0738 205.852 21
  122.1053 109.564 11
  124.0763 319.155 32
  129.0712 798.429 80
  130.0653 328.366 33
  132.0688 170.36 17
  134.0991 249.418 25
  144.0797 1319.426 132
  146.0581 125.278 13
  154.0683 295.584 30
  155.0756 227.364 23
  156.0814 3985.37 398
  158.0615 319.697 32
  162.0897 109.753 11
  167.0747 343.538 34
  168.0808 901.653 90
  169.0828 353.021 35
  170.051 148.876 15
  170.0739 204.335 20
  170.0986 407.207 41
  171.0966 369.277 37
  172.0941 173.828 17
  180.083 429.694 43
  181.0859 315.091 31
  182.0921 548.361 55
  183.0693 322.406 32
  184.0769 9680.303 967
  186.0919 490.924 49
  192.084 267.272 27
  193.0847 210.079 21
  194.0932 1590.626 159
  196.0754 979.68 98
  197.1084 144.27 14
  198.0898 881.333 88
  204.0842 387.429 39
  205.0908 302.086 30
  206.0975 555.405 55
  207.1051 345.977 35
  208.1135 399.892 40
  209.0934 263.614 26
  210.091 249.038 25
  212.0616 108.588 11
  212.0863 200.108 20
  212.1068 178.813 18
  216.0746 102.655 10
  217.0895 380.656 38
  218.1001 635.329 63
  219.1054 311.569 31
  220.0868 1956.922 195
  221.0751 116.066 12
  221.1329 106.855 11
  222.0927 2670.008 267
  224.1142 255.378 26
  228.082 122.785 12
  230.0992 204.714 20
  231.104 205.093 20
  232.1102 614.197 61
  233.0998 373.611 37
  233.1232 175.941 18
  234.0911 1650.501 165
  235.1122 166.161 17
  236.0958 209.32 21
  237.1122 187.456 19
  238.0718 121.837 12
  244.1086 179.193 18
  245.1171 251.531 25
  246.0952 602.276 60
  248.0939 351.937 35
  248.1107 519.642 52
  249.1034 154.457 15
  250.1024 171.146 17
  250.1199 274.18 27
  256.1097 177.269 18
  257.0817 184.963 18
  257.1006 113.194 11
  259.0974 173.449 17
  260.1158 369.006 37
  261.1127 346.789 35
  262.1231 931.455 93
  263.1134 118.965 12
  264.1009 2409.103 241
  266.1176 569.222 57
  272.1068 458.412 46
  273.1206 248.659 25
  274.1217 358.169 36
  278.1352 261.122 26
  280.1447 123.164 12
  288.1477 105.527 11
  289.1337 244.053 24
  290.1249 521.539 52
  303.1466 118.179 12
  306.1392 262.07 26
  307.1434 623.679 62
  335.1771 10000 999
//