MassBank Record: MSBNK-Univ_Connecticut-CO000418
ACCESSION: MSBNK-Univ_Connecticut-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
//