MassBank Record: MSBNK-Univ_Connecticut-CO000420
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
//