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MassBank Record: CO000418

Strychnine_N_Oxide; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000418
RECORD_TITLE: Strychnine_N_Oxide; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0f89-0119000000-7062b4251831382944d9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  82.0659 151.238 15
  94.0658 117.487 12
  97.0891 119.367 12
  107.0734 511.191 51
  108.0817 140.883 14
  119.0738 383.468 38
  120.0811 723.665 72
  121.089 580.125 58
  133.0875 120.531 12
  134.0964 207.699 21
  136.0761 292.51 29
  138.0915 200.537 20
  143.0741 103.283 10
  144.0809 146.732 15
  161.0837 435.691 44
  162.0921 408.236 41
  167.0733 113.339 11
  196.0761 108.982 11
  198.0913 164.936 16
  220.0761 708.744 71
  221.0863 158.759 16
  222.0926 104.715 10
  233.0841 444.643 44
  247.1031 108.594 11
  261.1139 348.851 35
  262.1231 146.762 15
  263.1404 168.756 17
  264.1077 121.665 12
  265.1167 115.637 12
  275.134 135.004 13
  277.1108 521.337 52
  279.1246 278.036 28
  289.119 201.91 20
  290.1363 128.797 13
  291.1391 288.541 29
  292.1435 102.835 10
  303.1408 155.506 16
  304.1548 313.041 31
  305.1495 509.4 51
  306.1369 1690.839 169
  319.1436 750.522 75
  333.1593 1548.791 155
  334.1659 8806.326 880
  351.1686 10000 999
//

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