ACCESSION: MSBNK-LCSB-LU069404
RECORD_TITLE: Strychnine; LC-ESI-QFT; MS2; CE: 60; 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 5746
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5745
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 19589969.90625
MS$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$SPLASH: splash10-0019-1967000000-43e37422e440a49b0a76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1
55.0178 C3H3O+ 1 55.0178 0.04
55.0542 C4H7+ 1 55.0542 -1.01
56.0495 C3H6N+ 1 56.0495 0.17
58.0651 C3H8N+ 1 58.0651 -1.17
65.0385 C5H5+ 1 65.0386 -1.08
67.0541 C5H7+ 1 67.0542 -1.84
68.0495 C4H6N+ 1 68.0495 -0.36
69.0334 C4H5O+ 1 69.0335 -0.87
69.0698 C5H9+ 1 69.0699 -1.1
70.0651 C4H8N+ 1 70.0651 -0.75
71.0491 C4H7O+ 1 71.0491 -1
79.0542 C6H7+ 1 79.0542 -0.4
80.0494 C5H6N+ 1 80.0495 -0.59
81.0334 C5H5O+ 1 81.0335 -1.19
81.0699 C6H9+ 1 81.0699 -0.08
82.0651 C5H8N+ 1 82.0651 -0.55
83.0491 C5H7O+ 1 83.0491 -0.7
84.0443 C4H6NO+ 1 84.0444 -0.89
86.06 C4H8NO+ 1 86.06 -0.9
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 0.56
93.0573 C6H7N+ 1 93.0573 0.25
93.0699 C7H9+ 1 93.0699 0.06
94.0651 C6H8N+ 1 94.0651 -0.05
95.0491 C6H7O+ 1 95.0491 -0.3
95.0729 C6H9N+ 1 95.073 -0.44
95.0855 C7H11+ 1 95.0855 -0.71
96.0808 C6H10N+ 1 96.0808 -0.25
97.0647 C6H9O+ 1 97.0648 -0.72
98.0602 C5H8NO+ 1 98.06 1.6
103.0541 C8H7+ 1 103.0542 -1.49
105.0699 C8H9+ 1 105.0699 -0.01
106.0651 C7H8N+ 1 106.0651 -0.23
107.0491 C7H7O+ 1 107.0491 0.07
107.073 C7H9N+ 1 107.073 0.23
107.0855 C8H11+ 1 107.0855 -0.22
108.0807 C7H10N+ 1 108.0808 -0.3
109.0648 C7H9O+ 1 109.0648 0.14
109.0885 C7H11N+ 1 109.0886 -0.82
110.0598 C6H8NO+ 1 110.06 -1.95
110.0964 C7H12N+ 1 110.0964 -0.15
115.0544 C9H7+ 1 115.0542 1.11
117.0572 C8H7N+ 1 117.0573 -1.22
117.0699 C9H9+ 1 117.0699 0.32
118.0651 C8H8N+ 1 118.0651 -0.28
119.0856 C9H11+ 1 119.0855 0.57
120.0444 C7H6NO+ 1 120.0444 0.31
120.0807 C8H10N+ 1 120.0808 -0.84
121.0647 C8H9O+ 1 121.0648 -0.44
121.1013 C9H13+ 1 121.1012 1.07
122.06 C7H8NO+ 1 122.06 -0.25
122.0963 C8H12N+ 1 122.0964 -0.75
123.0803 C8H11O+ 1 123.0804 -1.35
124.0757 C7H10NO+ 1 124.0757 -0.06
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.27
130.0651 C9H8N+ 1 130.0651 -0.46
131.0728 C9H9N+ 1 131.073 -1.01
131.0856 C10H11+ 1 131.0855 0.36
132.0444 C8H6NO+ 1 132.0444 -0.22
132.0808 C9H10N+ 1 132.0808 0.06
133.0647 C9H9O+ 1 133.0648 -0.68
134.0965 C9H12N+ 1 134.0964 0.78
135.0802 C9H11O+ 1 135.0804 -2.1
136.0757 C8H10NO+ 1 136.0757 0.31
136.112 C9H14N+ 1 136.1121 -0.76
138.0913 C8H12NO+ 1 138.0913 0.02
142.0651 C10H8N+ 1 142.0651 0.02
143.0731 C10H9N+ 1 143.073 0.89
143.0854 C11H11+ 1 143.0855 -0.94
144.0808 C10H10N+ 1 144.0808 -0.16
145.0648 C10H9O+ 1 145.0648 0.11
146.06 C9H8NO+ 1 146.06 -0.37
146.0966 C10H12N+ 1 146.0964 1.03
147.0803 C10H11O+ 1 147.0804 -1.1
148.0756 C9H10NO+ 1 148.0757 -0.54
149.0597 C9H9O2+ 1 149.0597 -0.37
150.0911 C9H12NO+ 1 150.0913 -1.61
152.107 C9H14NO+ 1 152.107 0.16
154.0649 C11H8N+ 1 154.0651 -1.26
156.0808 C11H10N+ 1 156.0808 -0.02
158.0599 C10H8NO+ 1 158.06 -0.7
158.0837 C10H10N2+ 1 158.0838 -0.74
158.0964 C11H12N+ 1 158.0964 -0.37
159.0919 C10H11N2+ 1 159.0917 1.11
160.0757 C10H10NO+ 1 160.0757 0.02
162.0911 C10H12NO+ 1 162.0913 -1.36
162.1274 C11H16N+ 1 162.1277 -1.97
166.0649 C12H8N+ 1 166.0651 -1.22
167.0729 C12H9N+ 1 167.073 -0.47
168.0807 C12H10N+ 1 168.0808 -0.26
169.0761 C11H9N2+ 1 169.076 0.22
169.0884 C12H11N+ 1 169.0886 -1.06
170.06 C11H8NO+ 1 170.06 -0.35
170.0964 C12H12N+ 1 170.0964 0.04
171.0915 C11H11N2+ 1 171.0917 -0.99
172.0756 C11H10NO+ 1 172.0757 -0.76
176.0706 C10H10NO2+ 1 176.0706 -0.02
180.0807 C13H10N+ 1 180.0808 -0.15
181.0884 C13H11N+ 1 181.0886 -1.15
182.06 C12H8NO+ 1 182.06 -0.24
182.0964 C13H12N+ 1 182.0964 -0.03
183.0679 C12H9NO+ 1 183.0679 0.28
183.0917 C12H11N2+ 1 183.0917 0.25
184.0757 C12H10NO+ 1 184.0757 -0.03
185.0711 C11H9N2O+ 1 185.0709 0.66
185.1071 C12H13N2+ 1 185.1073 -1.36
186.0787 C11H10N2O+ 1 186.0788 -0.55
186.0914 C12H12NO+ 1 186.0913 0.17
187.0865 C11H11N2O+ 1 187.0866 -0.69
191.0731 C14H9N+ 1 191.073 0.61
192.0807 C14H10N+ 1 192.0808 -0.64
193.089 C14H11N+ 1 193.0886 2.15
194.0601 C13H8NO+ 1 194.06 0.56
194.0965 C14H12N+ 1 194.0964 0.2
196.0757 C13H10NO+ 1 196.0757 0.06
196.112 C14H14N+ 1 196.1121 -0.14
197.0712 C12H9N2O+ 1 197.0709 1.41
197.0833 C13H11NO+ 1 197.0835 -1
197.1071 C13H13N2+ 1 197.1073 -1.11
198.0548 C12H8NO2+ 1 198.055 -1.01
198.0913 C13H12NO+ 1 198.0913 0.03
199.0869 C12H11N2O+ 1 199.0866 1.52
200.0705 C12H10NO2+ 1 200.0706 -0.42
204.0807 C15H10N+ 1 204.0808 -0.47
205.0886 C15H11N+ 1 205.0886 0
206.0964 C15H12N+ 1 206.0964 -0.04
207.1039 C15H13N+ 1 207.1043 -1.71
208.0754 C14H10NO+ 1 208.0757 -1.34
208.1118 C15H14N+ 1 208.1121 -1.24
209.0834 C14H11NO+ 1 209.0835 -0.58
209.1073 C14H13N2+ 1 209.1073 -0.02
210.0914 C14H12NO+ 1 210.0913 0.1
210.1274 C15H16N+ 1 210.1277 -1.61
212.0705 C13H10NO2+ 1 212.0706 -0.59
212.1071 C14H14NO+ 1 212.107 0.66
213.1021 C13H13N2O+ 1 213.1022 -0.88
214.0859 C13H12NO2+ 1 214.0863 -1.67
216.0815 C16H10N+ 1 216.0808 3.39
217.0885 C16H11N+ 1 217.0886 -0.25
218.0964 C16H12N+ 1 218.0964 0.06
219.104 C16H13N+ 1 219.1043 -0.96
220.0757 C15H10NO+ 1 220.0757 -0.06
220.1119 C16H14N+ 1 220.1121 -0.58
221.0836 C15H11NO+ 1 221.0835 0.38
221.1198 C16H15N+ 1 221.1199 -0.55
222.0913 C15H12NO+ 1 222.0913 -0.14
222.1273 C16H16N+ 1 222.1277 -1.9
223.0989 C15H13NO+ 1 223.0992 -1.41
224.1067 C15H14NO+ 1 224.107 -1.11
226.0861 C14H12NO2+ 1 226.0863 -0.67
230.0966 C17H12N+ 1 230.0964 0.62
231.1043 C17H13N+ 1 231.1043 0.38
232.0759 C16H10NO+ 1 232.0757 0.9
232.112 C17H14N+ 1 232.1121 -0.45
233.0832 C16H11NO+ 1 233.0835 -1.43
233.1199 C17H15N+ 1 233.1199 0.1
234.0913 C16H12NO+ 1 234.0913 -0.03
234.1275 C17H16N+ 1 234.1277 -1.04
235.0992 C16H13NO+ 1 235.0992 0
235.1226 C16H15N2+ 1 235.123 -1.52
235.1354 C17H17N+ 1 235.1356 -0.69
236.0707 C15H10NO2+ 1 236.0706 0.25
236.107 C16H14NO+ 1 236.107 0.08
236.1432 C17H18N+ 1 236.1434 -0.73
237.1025 C15H13N2O+ 1 237.1022 0.89
237.1382 C16H17N2+ 1 237.1386 -1.59
238.0864 C15H12NO2+ 1 238.0863 0.68
238.122 C16H16NO+ 1 238.1226 -2.56
239.1176 C15H15N2O+ 1 239.1179 -1.17
243.1035 C18H13N+ 1 243.1043 -3.12
244.1118 C18H14N+ 1 244.1121 -1.02
245.1072 C17H13N2+ 1 245.1073 -0.61
245.1201 C18H15N+ 1 245.1199 0.81
246.0914 C17H12NO+ 1 246.0913 0.36
246.1144 C17H14N2+ 1 246.1151 -3.07
246.1277 C18H16N+ 1 246.1277 0.02
247.0995 C17H13NO+ 1 247.0992 1.19
247.1223 C17H15N2+ 1 247.123 -2.91
248.1069 C17H14NO+ 1 248.107 -0.46
248.1433 C18H18N+ 1 248.1434 -0.18
249.1148 C17H15NO+ 1 249.1148 -0.12
250.0865 C16H12NO2+ 1 250.0863 0.91
250.1226 C17H16NO+ 1 250.1226 0.02
255.1046 C19H13N+ 1 255.1043 1.34
257.0837 C18H11NO+ 1 257.0835 0.63
257.1193 C19H15N+ 1 257.1199 -2.37
258.0913 C18H12NO+ 1 258.0913 -0.12
258.1273 C19H16N+ 1 258.1277 -1.68
259.0992 C18H13NO+ 1 259.0992 0.2
260.1071 C18H14NO+ 1 260.107 0.28
260.1426 C19H18N+ 1 260.1434 -2.8
261.1151 C18H15NO+ 1 261.1148 0.94
262.1227 C18H16NO+ 1 262.1226 0.2
263.1178 C17H15N2O+ 1 263.1179 -0.17
263.1315 C18H17NO+ 1 263.1305 3.76
264.1019 C17H14NO2+ 1 264.1019 -0.19
265.1334 C17H17N2O+ 1 265.1335 -0.36
266.1044 C16H14N2O2+ 1 266.105 -2.09
266.1176 C17H16NO2+ 1 266.1176 0.2
271.0985 C19H13NO+ 1 271.0992 -2.4
272.107 C19H14NO+ 1 272.107 -0.07
273.1141 C19H15NO+ 1 273.1148 -2.79
274.1226 C19H16NO+ 1 274.1226 -0.26
276.1386 C19H18NO+ 1 276.1383 1.22
277.133 C18H17N2O+ 1 277.1335 -2.11
278.1182 C18H16NO2+ 1 278.1176 2.16
278.1532 C19H20NO+ 1 278.1539 -2.7
279.1487 C18H19N2O+ 1 279.1492 -1.73
280.1339 C18H18NO2+ 1 280.1332 2.4
288.1377 C20H18NO+ 1 288.1383 -1.91
289.1339 C19H17N2O+ 1 289.1335 1.23
290.1175 C19H16NO2+ 1 290.1176 -0.16
290.154 C20H20NO+ 1 290.1539 0.24
291.149 C19H19N2O+ 1 291.1492 -0.74
292.1333 C19H18NO2+ 1 292.1332 0.4
306.1489 C20H20NO2+ 1 306.1489 0.28
307.1441 C19H19N2O2+ 1 307.1441 -0.04
317.1642 C21H21N2O+ 1 317.1648 -1.96
335.1753 C21H23N2O2+ 1 335.1754 -0.24
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
53.0385 19368.6 3
55.0178 124746 25
55.0542 31267.5 6
56.0495 94340.7 18
58.0651 7327.2 1
65.0385 6929.4 1
67.0541 42645.9 8
68.0495 45740.7 9
69.0334 36759.8 7
69.0698 6340 1
70.0651 35376.6 7
71.0491 16297.1 3
79.0542 101754.7 20
80.0494 51205.8 10
81.0334 10683.3 2
81.0699 124829.5 25
82.0651 22164.3 4
83.0491 21821.7 4
84.0443 15380.3 3
86.06 9190.7 1
91.0542 86979.8 17
92.0495 5981.7 1
93.0573 45230.9 9
93.0699 104375.7 20
94.0651 73062.3 14
95.0491 109824.1 22
95.0729 8791.7 1
95.0855 24036.1 4
96.0808 51215.9 10
97.0647 9981.4 2
98.0602 6290.1 1
103.0541 12627.7 2
105.0699 51032.5 10
106.0651 98021.6 19
107.0491 13435.4 2
107.073 11668.5 2
107.0855 18244.7 3
108.0807 195754.2 39
109.0648 37766.4 7
109.0885 6848.2 1
110.0598 9791.4 1
110.0964 15468.6 3
115.0544 6331.7 1
117.0572 6889.5 1
117.0699 21209.6 4
118.0651 54672 10
119.0856 32601.1 6
120.0444 8788.6 1
120.0807 29522.5 5
121.0647 69788.7 14
121.1013 6654.9 1
122.06 133592.6 26
122.0963 26217.3 5
123.0803 7567.5 1
124.0757 100287.7 20
128.062 6830.5 1
129.0698 73151.5 14
130.0651 104116.3 20
131.0728 9770.9 1
131.0856 15240.7 3
132.0444 14510.1 2
132.0808 38199.8 7
133.0647 7138.8 1
134.0965 22940.5 4
135.0802 13043.4 2
136.0757 15580.9 3
136.112 5753.3 1
138.0913 21395.4 4
142.0651 14275.6 2
143.0731 7816.9 1
143.0854 9448.8 1
144.0808 345346.8 69
145.0648 6578.6 1
146.06 15265.7 3
146.0966 9804.5 1
147.0803 20494.9 4
148.0756 16785.1 3
149.0597 10370.5 2
150.0911 7044.4 1
152.107 6882.4 1
154.0649 41497.2 8
156.0808 630194.9 126
158.0599 24373.6 4
158.0837 7407 1
158.0964 18043.3 3
159.0919 14697.6 2
160.0757 17243.7 3
162.0911 7331.1 1
162.1274 5753.2 1
166.0649 7693.7 1
167.0729 32235.2 6
168.0807 131375 26
169.0761 49937.5 10
169.0884 16016.2 3
170.06 29319.2 5
170.0964 71389.3 14
171.0915 71972.5 14
172.0756 18996.4 3
176.0706 12147.5 2
180.0807 69668.9 13
181.0884 26362.6 5
182.06 44328.7 8
182.0964 84933 17
183.0679 34696.3 6
183.0917 7732 1
184.0757 2579950 517
185.0711 8339.4 1
185.1071 7151.4 1
186.0787 18275.9 3
186.0914 31456.5 6
187.0865 8998.5 1
191.0731 9902.7 1
192.0807 11165.7 2
193.089 12022 2
194.0601 68092.1 13
194.0965 246742 49
196.0757 172129.1 34
196.112 14701.5 2
197.0712 12597.6 2
197.0833 22773.9 4
197.1071 5571.2 1
198.0548 16032.6 3
198.0913 220049.9 44
199.0869 6956.9 1
200.0705 44375.4 8
204.0807 40528.5 8
205.0886 18951.9 3
206.0964 97088.7 19
207.1039 21375.7 4
208.0754 23710.1 4
208.1118 30438.8 6
209.0834 11802.6 2
209.1073 8576.8 1
210.0914 96022.5 19
210.1274 5726.8 1
212.0705 44384.1 8
212.1071 42444.7 8
213.1021 7128.3 1
214.0859 27721.6 5
216.0815 8067.3 1
217.0885 32386.8 6
218.0964 62693.5 12
219.104 28425.3 5
220.0757 300447.2 60
220.1119 107777.5 21
221.0836 44663.7 8
221.1198 14516.9 2
222.0913 594481.8 119
222.1273 61576.2 12
223.0989 5931.3 1
224.1067 27207.7 5
226.0861 23893.5 4
230.0966 26619.5 5
231.1043 23939.2 4
232.0759 16486.6 3
232.112 55073.7 11
233.0832 19353 3
233.1199 12963.2 2
234.0913 287940.3 57
234.1275 60228.9 12
235.0992 11295.6 2
235.1226 14913 2
235.1354 14116.7 2
236.0707 10716.7 2
236.107 48810.4 9
236.1432 45284.5 9
237.1025 22321.6 4
237.1382 7966.7 1
238.0864 40063.8 8
238.122 18306.6 3
239.1176 8127.3 1
243.1035 5469.6 1
244.1118 48880.9 9
245.1072 6383.6 1
245.1201 11387.3 2
246.0914 98859 19
246.1144 5511.6 1
246.1277 56449.7 11
247.0995 19661.7 3
247.1223 5774 1
248.1069 172394.5 34
248.1433 20769.6 4
249.1148 14426.5 2
250.0865 8840.9 1
250.1226 38558.6 7
255.1046 9257.4 1
257.0837 33109.1 6
257.1193 6307.2 1
258.0913 9284.4 1
258.1273 8881 1
259.0992 25912.4 5
260.1071 36221.7 7
260.1426 22007.1 4
261.1151 53444.5 10
262.1227 262452.8 52
263.1178 12482.9 2
263.1315 6674.8 1
264.1019 818650 164
265.1334 9412.2 1
266.1044 7408.5 1
266.1176 96148.7 19
271.0985 9328.4 1
272.107 162592.9 32
273.1141 16121.7 3
274.1226 97264.2 19
276.1386 11959.4 2
277.133 7365.9 1
278.1182 20047.4 4
278.1532 26744.7 5
279.1487 9541.4 1
280.1339 22138.6 4
288.1377 27293.7 5
289.1339 45633.4 9
290.1175 120467.5 24
290.154 14437.1 2
291.149 14511.8 2
292.1333 67554.5 13
306.1489 61390.4 12
307.1441 224221.2 44
317.1642 13891.5 2
335.1753 4979064.5 999
//
