MassBank Record: MSBNK-Univ_Connecticut-CO000414
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
//