MassBank Record: MSBNK-Univ_Connecticut-CO000419
ACCESSION: MSBNK-Univ_Connecticut-CO000419
RECORD_TITLE: Strychnine_N_Oxide; 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$NAME: Strychnine_N_Oxide
CH$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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 351.17098
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00e9-0952000000-96e6939683cafce5462d
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
55.0185 128.523 13
56.0495 165.821 17
67.0525 136.269 14
68.0486 240.818 24
69.057 151.744 15
70.0654 145.981 15
79.0543 249.731 25
80.0511 331.489 33
81.0667 159.674 16
82.0657 1291.993 129
84.0813 117.627 12
91.0545 358.998 36
92.0543 210.389 21
93.0612 1097.434 110
94.0351 135.977 14
94.0634 1212.079 121
95.0602 435.07 43
96.0815 323.805 32
97.0888 394.806 39
98.0602 108.022 11
105.0665 701.552 70
106.066 751.345 75
107.0732 4212.387 421
108.081 2509.605 251
109.0887 578.761 58
110.0603 159.213 16
117.0616 781.005 78
118.0659 861.995 86
119.0734 3184.263 318
120.0811 10000 999
121.0887 2701.706 270
122.059 662.671 66
122.0967 1043.338 104
126.0928 180.882 18
129.0676 266.943 27
130.0655 1562.932 156
131.0724 791.455 79
132.0806 1301.214 130
133.0799 1235.592 123
134.0547 136.945 14
134.0958 2767.789 277
135.0669 349.931 35
135.1024 806.67 81
136.0761 3786.691 378
137.0834 286.768 29
138.0917 1070.847 107
143.0734 2733.979 273
144.0809 3814.354 381
145.0819 201.322 20
146.0577 259.72 26
146.0748 416.782 42
146.0972 266.79 27
147.0706 582.45 58
148.0753 321.961 32
149.0811 112.125 11
150.0914 191.793 19
154.0667 116.213 12
155.0734 158.137 16
156.0813 617.643 62
157.0878 298.294 30
158.0957 312.586 31
159.0735 126.187 13
160.077 429.537 43
161.0842 2672.507 267
162.0926 3314.892 331
163.1 934.532 93
167.0742 967.573 97
168.0812 1179.345 118
169.0861 430.306 43
170.0955 905.179 90
171.093 602.121 60
172.0773 616.874 62
173.0864 114.308 11
174.0913 191.947 19
175.0977 458.583 46
176.1081 203.473 20
180.0816 695.866 70
181.0889 461.964 46
182.096 799.139 80
183.0695 735.977 74
184.0844 1377.747 138
185.0852 380.821 38
186.0911 615.184 61
192.0815 152.943 15
193.089 246.965 25
194.0956 722.76 72
195.0936 251.268 25
196.077 1371.139 137
197.0849 808.514 81
198.0912 1541.417 154
201.0787 624.866 62
202.0846 150.453 15
204.0824 712.617 71
205.0889 297.526 30
206.0943 660.058 66
207.0999 370.524 37
208.1001 597.818 60
209.0925 736.284 74
210.0947 796.219 80
211.0943 171.508 17
212.1033 577.686 58
213.0847 147.457 15
217.0879 259.567 26
218.0964 546.181 55
219.0981 425.388 42
220.0767 4865.529 486
221.0954 1170.739 117
222.0932 1003.381 100
223.11 453.665 45
224.101 183.648 18
225.0965 120.901 12
228.1004 162.133 16
230.0951 257.722 26
231.1038 158.137 16
232.0901 1341.939 134
233.086 2194.56 219
234.1006 1575.227 157
235.1047 960.811 96
236.1076 678.193 68
237.11 370.37 37
238.0885 379.284 38
240.1233 144.106 14
244.1083 284.617 28
245.094 309.205 31
246.0967 1213.616 121
247.1078 957.277 96
248.1099 1104.349 110
249.1284 946.826 95
250.106 336.253 34
251.1122 205.01 20
257.0948 128.784 13
258.0997 534.348 53
259.107 447.672 45
260.1076 1024.589 102
261.1157 1656.677 166
262.1209 1072.845 107
263.1463 1423.083 142
264.1054 644.537 64
264.1622 149.301 15
265.114 513.754 51
270.0925 172.276 17
271.1033 113.877 11
272.1059 352.697 35
273.1236 477.486 48
274.1185 624.866 62
275.1358 1001.229 100
276.1226 833.871 83
277.1174 2080.836 208
278.1232 400.799 40
279.125 1173.966 117
286.1223 160.75 16
287.1254 395.113 39
288.119 520.363 52
289.1278 869.986 87
290.1329 503.919 50
291.143 1193.484 119
292.1438 345.32 34
301.1298 103.581 10
302.1198 118.826 12
303.1461 895.343 89
304.1483 837.867 84
305.1536 1928.692 193
306.1389 2322.115 232
315.1481 163.67 16
317.1647 265.099 26
319.1438 3173.505 317
333.1592 5913.631 591
334.1678 6448.44 644
351.1702 2481.943 248
//