ACCESSION: MSBNK-LCSB-LU069405
RECORD_TITLE: Strychnine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 694
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5745
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5743
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Strychnine
CH$NAME: (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H22N2O2
CH$EXACT_MASS: 334.1681
CH$SMILES: O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
CH$IUPAC: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
CH$LINK: CAS
57-24-9
CH$LINK: CHEBI
28973
CH$LINK: KEGG
C06522
CH$LINK: PUBCHEM
CID:441071
CH$LINK: INCHIKEY
QMGVPVSNSZLJIA-FVWCLLPLSA-N
CH$LINK: CHEMSPIDER
389877
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.965 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 335.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19160698
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-053r-2930000000-a10505942aab79c307d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.6
53.0386 C4H5+ 1 53.0386 1.15
54.0339 C3H4N+ 1 54.0338 1.76
55.0179 C3H3O+ 1 55.0178 0.32
55.0542 C4H7+ 1 55.0542 0.17
56.0495 C3H6N+ 1 56.0495 0.37
57.0335 C3H5O+ 1 57.0335 -0.18
58.0651 C3H8N+ 1 58.0651 0.21
63.023 C5H3+ 1 63.0229 1.03
65.0386 C5H5+ 1 65.0386 0.33
66.0463 C5H6+ 1 66.0464 -1.24
67.0415 C4H5N+ 1 67.0417 -2.37
67.0542 C5H7+ 1 67.0542 -0.25
68.0495 C4H6N+ 1 68.0495 0.2
69.0335 C4H5O+ 1 69.0335 -0.21
69.0699 C5H9+ 1 69.0699 -0.33
70.0651 C4H8N+ 1 70.0651 -0.75
71.0491 C4H7O+ 1 71.0491 -0.25
77.0385 C6H5+ 1 77.0386 -1.42
79.0542 C6H7+ 1 79.0542 -0.01
80.0495 C5H6N+ 1 80.0495 0.46
81.0335 C5H5O+ 1 81.0335 0.12
81.0572 C5H7N+ 1 81.0573 -0.98
81.0699 C6H9+ 1 81.0699 0.21
82.0651 C5H8N+ 1 82.0651 -0.08
83.0492 C5H7O+ 1 83.0491 0.58
84.0444 C4H6NO+ 1 84.0444 0.38
86.0601 C4H8NO+ 1 86.06 1.14
91.0543 C7H7+ 1 91.0542 0.52
92.0494 C6H6N+ 1 92.0495 -0.51
93.0573 C6H7N+ 1 93.0573 0.5
93.0699 C7H9+ 1 93.0699 0.55
94.0652 C6H8N+ 1 94.0651 0.51
95.0492 C6H7O+ 1 95.0491 0.42
95.073 C6H9N+ 1 95.073 0.77
95.0855 C7H11+ 1 95.0855 0.09
96.0445 C5H6NO+ 1 96.0444 0.64
96.0808 C6H10N+ 1 96.0808 -0.25
97.0648 C6H9O+ 1 97.0648 0.46
98.0601 C5H8NO+ 1 98.06 0.52
103.0543 C8H7+ 1 103.0542 0.96
104.0495 C7H6N+ 1 104.0495 0.42
105.0449 C6H5N2+ 1 105.0447 1.86
105.0699 C8H9+ 1 105.0699 0.36
106.0652 C7H8N+ 1 106.0651 0.27
107.0491 C7H7O+ 1 107.0491 -0.35
107.0731 C7H9N+ 1 107.073 1.16
107.0855 C8H11+ 1 107.0855 -0.01
108.0808 C7H10N+ 1 108.0808 -0.16
109.0648 C7H9O+ 1 109.0648 0.07
109.0886 C7H11N+ 1 109.0886 0.3
110.0602 C6H8NO+ 1 110.06 1.52
110.0966 C7H12N+ 1 110.0964 1.3
115.0543 C9H7+ 1 115.0542 0.91
116.0495 C8H6N+ 1 116.0495 0.31
116.0622 C9H8+ 1 116.0621 1.01
117.0574 C8H7N+ 1 117.0573 0.67
117.0699 C9H9+ 1 117.0699 0.45
118.0651 C8H8N+ 1 118.0651 0.05
119.049 C8H7O+ 1 119.0491 -1.34
119.0729 C8H9N+ 1 119.073 -0.11
119.0857 C9H11+ 1 119.0855 1.34
120.0442 C7H6NO+ 1 120.0444 -1.21
120.0809 C8H10N+ 1 120.0808 0.62
121.0648 C8H9O+ 1 121.0648 0.38
121.1011 C9H13+ 1 121.1012 -0.32
122.06 C7H8NO+ 1 122.06 -0.19
122.0964 C8H12N+ 1 122.0964 0.06
124.0757 C7H10NO+ 1 124.0757 0.37
128.0495 C9H6N+ 1 128.0495 0.21
128.0621 C10H8+ 1 128.0621 0.07
129.0699 C10H9+ 1 129.0699 -0.03
130.0652 C9H8N+ 1 130.0651 0.48
131.049 C9H7O+ 1 131.0491 -0.97
131.0731 C9H9N+ 1 131.073 1.32
131.0854 C10H11+ 1 131.0855 -0.8
132.0445 C8H6NO+ 1 132.0444 0.82
132.0807 C9H10N+ 1 132.0808 -0.29
133.0649 C9H9O+ 1 133.0648 0.47
134.0601 C8H8NO+ 1 134.06 0.16
134.0963 C9H12N+ 1 134.0964 -0.7
135.0806 C9H11O+ 1 135.0804 1.07
136.0758 C8H10NO+ 1 136.0757 0.99
136.1121 C9H14N+ 1 136.1121 0.25
138.0913 C8H12NO+ 1 138.0913 -0.2
141.07 C11H9+ 1 141.0699 0.84
142.0651 C10H8N+ 1 142.0651 0.02
143.073 C10H9N+ 1 143.073 0.68
143.0855 C11H11+ 1 143.0855 -0.3
144.0808 C10H10N+ 1 144.0808 0.37
145.0649 C10H9O+ 1 145.0648 0.64
146.06 C9H8NO+ 1 146.06 -0.48
146.0963 C10H12N+ 1 146.0964 -0.64
147.0805 C10H11O+ 1 147.0804 0.46
148.0754 C9H10NO+ 1 148.0757 -1.88
149.0596 C9H9O2+ 1 149.0597 -0.47
150.0911 C9H12NO+ 1 150.0913 -1.91
153.0701 C12H9+ 1 153.0699 1.49
154.0651 C11H8N+ 1 154.0651 0.03
155.0606 C10H7N2+ 1 155.0604 1.25
155.0729 C11H9N+ 1 155.073 -0.05
156.0808 C11H10N+ 1 156.0808 0.46
157.0763 C10H9N2+ 1 157.076 1.76
157.0886 C11H11N+ 1 157.0886 -0.29
158.0601 C10H8NO+ 1 158.06 0.65
158.0841 C10H10N2+ 1 158.0838 1.58
158.0965 C11H12N+ 1 158.0964 0.6
159.0918 C10H11N2+ 1 159.0917 0.82
160.0756 C10H10NO+ 1 160.0757 -0.56
162.091 C10H12NO+ 1 162.0913 -1.83
162.1277 C11H16N+ 1 162.1277 -0.09
165.07 C13H9+ 1 165.0699 1.05
166.0653 C12H8N+ 1 166.0651 1.07
167.073 C12H9N+ 1 167.073 0.17
167.0849 C13H11+ 1 167.0855 -4.04
168.0808 C12H10N+ 1 168.0808 0.28
169.0762 C11H9N2+ 1 169.076 0.77
169.0885 C12H11N+ 1 169.0886 -0.7
170.06 C11H8NO+ 1 170.06 -0.44
170.0964 C12H12N+ 1 170.0964 0.13
171.0917 C11H11N2+ 1 171.0917 0.08
172.0755 C11H10NO+ 1 172.0757 -0.94
172.0992 C11H12N2+ 1 172.0995 -1.86
176.0703 C10H10NO2+ 1 176.0706 -1.5
177.0702 C14H9+ 1 177.0699 1.85
178.0777 C14H10+ 1 178.0777 -0.29
179.0731 C13H9N+ 1 179.073 0.68
179.0849 C14H11+ 1 179.0855 -3.34
180.0809 C13H10N+ 1 180.0808 0.7
181.0886 C13H11N+ 1 181.0886 -0.22
182.0604 C12H8NO+ 1 182.06 2.03
182.0844 C12H10N2+ 1 182.0838 3.17
182.0966 C13H12N+ 1 182.0964 0.89
183.0679 C12H9NO+ 1 183.0679 0.28
183.0922 C12H11N2+ 1 183.0917 2.92
184.0758 C12H10NO+ 1 184.0757 0.55
185.0712 C11H9N2O+ 1 185.0709 1.16
185.1072 C12H13N2+ 1 185.1073 -0.46
186.0789 C11H10N2O+ 1 186.0788 0.84
186.0914 C12H12NO+ 1 186.0913 0.42
187.0867 C11H11N2O+ 1 187.0866 0.37
191.073 C14H9N+ 1 191.073 0.37
192.0808 C14H10N+ 1 192.0808 0.24
193.0887 C14H11N+ 1 193.0886 0.34
194.0602 C13H8NO+ 1 194.06 0.72
194.0965 C14H12N+ 1 194.0964 0.52
195.092 C13H11N2+ 1 195.0917 1.41
195.104 C14H13N+ 1 195.1043 -1.26
196.0758 C13H10NO+ 1 196.0757 0.45
196.1121 C14H14N+ 1 196.1121 0.09
197.0713 C12H9N2O+ 1 197.0709 2.03
197.0836 C13H11NO+ 1 197.0835 0.47
197.1072 C13H13N2+ 1 197.1073 -0.88
198.055 C12H8NO2+ 1 198.055 0.07
198.0914 C13H12NO+ 1 198.0913 0.18
199.0869 C12H11N2O+ 1 199.0866 1.6
200.0707 C12H10NO2+ 1 200.0706 0.35
202.0777 C16H10+ 1 202.0777 0.14
203.0854 C16H11+ 1 203.0855 -0.66
204.0809 C15H10N+ 1 204.0808 0.58
205.0888 C15H11N+ 1 205.0886 0.82
206.0965 C15H12N+ 1 206.0964 0.4
207.0928 C14H11N2+ 1 207.0917 5.23
207.1042 C15H13N+ 1 207.1043 -0.09
208.0757 C14H10NO+ 1 208.0757 0.27
208.1005 C14H12N2+ 1 208.0995 4.94
208.112 C15H14N+ 1 208.1121 -0.43
209.0835 C14H11NO+ 1 209.0835 0.08
209.1074 C14H13N2+ 1 209.1073 0.12
210.0914 C14H12NO+ 1 210.0913 0.18
210.1276 C15H16N+ 1 210.1277 -0.81
211.0866 C13H11N2O+ 1 211.0866 0.14
212.0708 C13H10NO2+ 1 212.0706 0.99
212.107 C14H14NO+ 1 212.107 0.16
213.1018 C13H13N2O+ 1 213.1022 -2.09
214.0866 C13H12NO2+ 1 214.0863 1.61
216.0815 C16H10N+ 1 216.0808 3.25
217.0887 C16H11N+ 1 217.0886 0.38
218.0965 C16H12N+ 1 218.0964 0.13
219.0675 C15H9NO+ 1 219.0679 -1.62
219.0918 C15H11N2+ 1 219.0917 0.79
219.1042 C16H13N+ 1 219.1043 -0.19
220.0758 C15H10NO+ 1 220.0757 0.36
220.1121 C16H14N+ 1 220.1121 0.11
221.0834 C15H11NO+ 1 221.0835 -0.38
221.1075 C15H13N2+ 1 221.1073 0.91
221.12 C16H15N+ 1 221.1199 0.48
222.0914 C15H12NO+ 1 222.0913 0.34
222.1273 C16H16N+ 1 222.1277 -1.83
223.0873 C14H11N2O+ 1 223.0866 3.05
223.0983 C15H13NO+ 1 223.0992 -3.67
224.1071 C15H14NO+ 1 224.107 0.39
225.1016 C14H13N2O+ 1 225.1022 -3.03
226.0865 C14H12NO2+ 1 226.0863 1.15
228.0809 C17H10N+ 1 228.0808 0.71
229.089 C17H11N+ 1 229.0886 1.8
230.0965 C17H12N+ 1 230.0964 0.36
231.1043 C17H13N+ 1 231.1043 0.19
232.0757 C16H10NO+ 1 232.0757 0.25
232.112 C17H14N+ 1 232.1121 -0.45
233.0835 C16H11NO+ 1 233.0835 0.14
233.1087 C16H13N2+ 1 233.1073 5.88
233.1198 C17H15N+ 1 233.1199 -0.49
234.0914 C16H12NO+ 1 234.0913 0.43
234.1276 C17H16N+ 1 234.1277 -0.39
235.099 C16H13NO+ 1 235.0992 -0.91
235.1227 C16H15N2+ 1 235.123 -1.07
235.136 C17H17N+ 1 235.1356 1.71
236.071 C15H10NO2+ 1 236.0706 1.48
236.107 C16H14NO+ 1 236.107 -0.04
236.1436 C17H18N+ 1 236.1434 0.95
237.1021 C15H13N2O+ 1 237.1022 -0.39
237.1385 C16H17N2+ 1 237.1386 -0.69
238.0862 C15H12NO2+ 1 238.0863 -0.28
238.1229 C16H16NO+ 1 238.1226 1.03
239.1177 C15H15N2O+ 1 239.1179 -0.98
241.0888 C18H11N+ 1 241.0886 0.79
242.0971 C18H12N+ 1 242.0964 2.89
243.1042 C18H13N+ 1 243.1043 -0.11
244.1121 C18H14N+ 1 244.1121 0.04
245.0837 C17H11NO+ 1 245.0835 0.59
245.1076 C17H13N2+ 1 245.1073 1.25
245.1202 C18H15N+ 1 245.1199 1.37
246.0915 C17H12NO+ 1 246.0913 0.67
246.1145 C17H14N2+ 1 246.1151 -2.51
246.1278 C18H16N+ 1 246.1277 0.14
247.099 C17H13NO+ 1 247.0992 -0.48
247.1229 C17H15N2+ 1 247.123 -0.32
247.1359 C18H17N+ 1 247.1356 1.46
248.107 C17H14NO+ 1 248.107 0.16
248.1437 C18H18N+ 1 248.1434 1.17
249.1021 C16H13N2O+ 1 249.1022 -0.66
249.1146 C17H15NO+ 1 249.1148 -0.8
249.138 C17H17N2+ 1 249.1386 -2.53
250.0868 C16H12NO2+ 1 250.0863 2.13
250.1227 C17H16NO+ 1 250.1226 0.14
252.1382 C17H18NO+ 1 252.1383 -0.42
254.0967 C19H12N+ 1 254.0964 1.26
255.104 C19H13N+ 1 255.1043 -0.81
256.1115 C19H14N+ 1 256.1121 -2.1
257.0838 C18H11NO+ 1 257.0835 0.99
257.1197 C19H15N+ 1 257.1199 -0.82
258.092 C18H12NO+ 1 258.0913 2.72
258.1276 C19H16N+ 1 258.1277 -0.38
259.0989 C18H13NO+ 1 259.0992 -0.98
259.1232 C18H15N2+ 1 259.123 1
260.1072 C18H14NO+ 1 260.107 0.98
260.1437 C19H18N+ 1 260.1434 1.3
261.101 C17H13N2O+ 1 261.1022 -4.89
261.1151 C18H15NO+ 1 261.1148 0.94
261.1386 C18H17N2+ 1 261.1386 -0.01
262.1227 C18H16NO+ 1 262.1226 0.2
263.1176 C17H15N2O+ 1 263.1179 -1.1
263.1302 C18H17NO+ 1 263.1305 -1
264.1021 C17H14NO2+ 1 264.1019 0.62
264.1378 C18H18NO+ 1 264.1383 -1.84
265.1338 C17H17N2O+ 1 265.1335 1.02
266.1047 C16H14N2O2+ 1 266.105 -1.17
266.1177 C17H16NO2+ 1 266.1176 0.54
270.092 C19H12NO+ 1 270.0913 2.38
271.0992 C19H13NO+ 1 271.0992 0.08
272.1068 C19H14NO+ 1 272.107 -0.52
273.1141 C19H15NO+ 1 273.1148 -2.45
274.1229 C19H16NO+ 1 274.1226 1.08
275.1172 C18H15N2O+ 1 275.1179 -2.39
276.1391 C19H18NO+ 1 276.1383 2.88
277.134 C18H17N2O+ 1 277.1335 1.63
278.1172 C18H16NO2+ 1 278.1176 -1.35
278.1543 C19H20NO+ 1 278.1539 1.47
280.1341 C18H18NO2+ 1 280.1332 3.05
285.1157 C20H15NO+ 1 285.1148 3.21
288.1389 C20H18NO+ 1 288.1383 2.11
289.1328 C19H17N2O+ 1 289.1335 -2.67
290.1181 C19H16NO2+ 1 290.1176 1.95
290.154 C20H20NO+ 1 290.1539 0.13
291.1487 C19H19N2O+ 1 291.1492 -1.78
292.1332 C19H18NO2+ 1 292.1332 -0.12
306.1492 C20H20NO2+ 1 306.1489 1.28
307.1444 C19H19N2O2+ 1 307.1441 0.85
335.1755 C21H23N2O2+ 1 335.1754 0.22
PK$NUM_PEAK: 280
PK$PEAK: m/z int. rel.int.
53.0023 5643.6 2
53.0386 59908.8 24
54.0339 5036 2
55.0179 274432.3 111
55.0542 47768.8 19
56.0495 141850.6 57
57.0335 3758.8 1
58.0651 6021.3 2
63.023 4160.1 1
65.0386 28755.4 11
66.0463 6685.5 2
67.0415 6797.6 2
67.0542 114042.4 46
68.0495 86681.2 35
69.0335 53887.1 21
69.0699 10406.7 4
70.0651 33400.4 13
71.0491 29927.8 12
77.0385 9800.8 3
79.0542 288725.5 117
80.0495 102917.8 41
81.0335 22662.7 9
81.0572 22226.3 9
81.0699 213183 86
82.0651 35110.2 14
83.0492 26649.3 10
84.0444 15661.6 6
86.0601 5401.8 2
91.0543 263276.8 106
92.0494 12179.5 4
93.0573 145621.4 59
93.0699 183160.8 74
94.0652 151595.7 61
95.0492 179031.1 72
95.073 20688.5 8
95.0855 28141.5 11
96.0445 11171.1 4
96.0808 76487.2 31
97.0648 13919.4 5
98.0601 11172.3 4
103.0543 32836.7 13
104.0495 9872 4
105.0449 30427.2 12
105.0699 88540 35
106.0652 227962.1 92
107.0491 23254.6 9
107.0731 25639.9 10
107.0855 35516.8 14
108.0808 200940.7 81
109.0648 34107.4 13
109.0886 7460 3
110.0602 12610.5 5
110.0966 10752.3 4
115.0543 44590.9 18
116.0495 6345.5 2
116.0622 4204.4 1
117.0574 32541.2 13
117.0699 60498.9 24
118.0651 111363.4 45
119.049 4057.8 1
119.0729 6484.1 2
119.0857 35076.9 14
120.0442 7274.7 2
120.0809 37137 15
121.0648 89080.9 36
121.1011 5144.1 2
122.06 141911.4 57
122.0964 18778.4 7
124.0757 90538.4 36
128.0495 15463.3 6
128.0621 50113.7 20
129.0699 586116.2 237
130.0652 224902.2 91
131.049 5490.3 2
131.0731 17756.2 7
131.0854 19970.2 8
132.0445 37261.7 15
132.0807 57224.8 23
133.0649 15977.4 6
134.0601 5901.1 2
134.0963 23245.5 9
135.0806 9811.4 3
136.0758 12337.4 5
136.1121 4925.1 1
138.0913 9930.3 4
141.07 9183.2 3
142.0651 39030.3 15
143.073 43890.9 17
143.0855 18949.5 7
144.0808 606796.3 246
145.0649 18932.2 7
146.06 36203.7 14
146.0963 14601.1 5
147.0805 14957 6
148.0754 19876.2 8
149.0596 13661.9 5
150.0911 4250.4 1
153.0701 16574.6 6
154.0651 139768 56
155.0606 14175.9 5
155.0729 67928 27
156.0808 2065127.9 837
157.0763 4781.8 1
157.0886 14555.1 5
158.0601 42685.2 17
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//
