MassBank Record: MSBNK-RIKEN-PR310610
ACCESSION: MSBNK-RIKEN-PR310610
RECORD_TITLE: Corynanthine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1
CH$NAME: Corynanthine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.45
CH$SMILES: COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=C4C=CC=C5)C3CC12
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
CH$LINK: INCHIKEY
BLGXFZZNTVWLAY-UHFFFAOYSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.35
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 355.20162
PK$SPLASH: splash10-0a4i-0429000000-0cd279eea1467358636e
PK$NUM_PEAK: 392
PK$PEAK: m/z int. rel.int.
56.04968 19.0 0
65.07784 24.0 0
65.41373 27.0 1
80.04673 36.0 1
80.05257 73.0 1
86.69676 28.0 1
92.04484 22.0 0
92.0606 33.0 1
94.06434 109.0 2
94.0744 41.0 1
95.09462 24.0 0
96.04452 18.0 0
96.0808 28.0 1
104.05326 20.0 0
105.0707 18.0 0
105.30624 17.0 0
106.05942 17.0 0
106.07121 55.0 1
106.22808 17.0 0
107.08464 45.0 1
110.09995 24.0 0
112.32796 44.0 1
115.05367 107.0 2
116.04944 20.0 0
116.05816 22.0 0
117.05246 17.0 0
117.06079 149.0 3
117.07065 885.0 17
117.34487 20.0 0
118.05003 47.0 1
118.06235 55.0 1
118.07514 35.0 1
119.05106 25.0 0
120.08108 58.0 1
120.63024 22.0 0
121.07286 23.0 0
124.07548 21.0 0
127.05164 116.0 2
127.05748 84.0 2
128.04744 87.0 2
128.06943 47.0 1
129.05104 18.0 0
129.05786 26.0 1
129.07362 25.0 0
130.06499 464.0 9
131.06876 73.0 1
132.07071 25.0 0
132.07689 87.0 2
132.42133 18.0 0
133.06862 41.0 1
134.07159 34.0 1
134.09892 443.0 9
135.07343 18.0 0
135.08931 55.0 1
135.09943 20.0 0
136.07449 22.0 0
136.1095 103.0 2
137.06154 57.0 1
137.09027 20.0 0
138.08185 36.0 1
138.09634 43.0 1
139.07256 25.0 0
142.06657 20.0 0
143.03836 18.0 0
143.06927 129.0 3
143.07709 116.0 2
143.09276 20.0 0
143.13071 17.0 0
143.13655 22.0 0
143.32185 17.0 0
143.36354 28.0 1
143.76054 17.0 0
143.83655 17.0 0
143.97156 19.0 0
144.03795 17.0 0
144.05374 54.0 1
144.08134 15729.0 308
144.11592 102.0 2
144.22478 21.0 0
144.31297 20.0 0
144.74057 18.0 0
145.02684 33.0 1
145.06361 43.0 1
145.08578 2129.0 42
146.08662 129.0 3
146.09419 127.0 2
146.10057 66.0 1
146.35068 17.0 0
147.08374 18.0 0
147.28294 19.0 0
147.84975 23.0 0
148.07535 20.0 0
148.86598 18.0 0
149.06021 61.0 1
149.11693 18.0 0
150.06247 21.0 0
150.09215 44.0 1
151.07585 57.0 1
151.09865 21.0 0
152.08084 24.0 0
152.10272 60.0 1
152.11105 80.0 2
152.26637 20.0 0
154.06345 27.0 1
154.11511 28.0 1
156.07405 21.0 0
156.08235 39.0 1
156.69655 21.0 0
158.08788 19.0 0
158.10091 186.0 4
159.08788 20.0 0
159.09708 25.0 0
159.10426 26.0 1
159.18312 17.0 0
160.06894 65.0 1
160.075 98.0 2
162.09302 814.0 16
162.8887 22.0 0
163.07584 230.0 5
163.09628 36.0 1
164.11559 45.0 1
166.125 47.0 1
167.06993 17.0 0
167.1124 23.0 0
167.23073 18.0 0
168.07771 40.0 1
168.09248 70.0 1
168.10567 22.0 0
169.08827 104.0 2
170.0827 21.0 0
170.09074 24.0 0
170.09819 44.0 1
171.07555 24.0 0
171.08812 22.0 0
172.11172 34.0 1
172.7646 21.0 0
172.96117 27.0 1
174.09592 17.0 0
177.08444 47.0 1
177.09196 162.0 3
177.10384 56.0 1
177.72714 25.0 0
178.08174 22.0 0
178.11992 19.0 0
180.07133 46.0 1
180.09012 93.0 2
180.10327 795.0 16
180.36009 18.0 0
180.83601 23.0 0
181.08691 22.0 0
181.10292 36.0 1
181.11401 18.0 0
182.09914 86.0 2
182.90051 25.0 0
183.09338 38.0 1
183.10565 45.0 1
184.0956 20.0 0
184.11227 19.0 0
186.09911 18.0 0
186.11575 18.0 0
188.1123 30.0 1
189.11061 18.0 0
190.09048 17.0 0
191.07208 24.0 0
192.05893 17.0 0
192.07056 34.0 1
192.07901 33.0 1
192.09727 55.0 1
192.10538 170.0 3
193.09084 59.0 1
193.75284 22.0 0
194.09048 39.0 1
194.10452 132.0 3
194.11942 282.0 6
195.0137 19.0 0
195.08118 26.0 1
195.10799 64.0 1
196.1129 35.0 1
196.51982 26.0 1
198.11362 94.0 2
198.76366 17.0 0
198.96861 27.0 1
200.08743 20.0 0
203.10854 21.0 0
205.09435 40.0 1
205.1035 42.0 1
206.09045 38.0 1
206.11572 101.0 2
206.25565 30.0 1
207.09822 37.0 1
207.12425 18.0 0
208.07277 17.0 0
208.11349 119.0 2
208.21185 25.0 0
209.10695 20.0 0
209.11899 83.0 2
209.1281 24.0 0
209.46616 21.0 0
210.10651 40.0 1
210.12614 20.0 0
211.11737 18.0 0
212.07848 48.0 1
212.09526 67.0 1
212.12869 8118.0 159
212.17122 18.0 0
212.22557 19.0 0
213.08844 46.0 1
213.13051 1209.0 24
214.12906 109.0 2
214.56914 21.0 0
216.29587 28.0 1
217.10289 39.0 1
218.09229 148.0 3
219.09656 24.0 0
219.10989 23.0 0
220.10274 63.0 1
220.11417 113.0 2
220.12086 47.0 1
221.10844 43.0 1
221.12257 41.0 1
221.1895 17.0 0
221.23213 17.0 0
222.09633 44.0 1
222.10661 20.0 0
222.12689 28.0 1
223.1207 40.0 1
223.1418 17.0 0
224.09636 17.0 0
224.12471 886.0 17
224.13293 1100.0 22
225.05827 18.0 0
225.12715 104.0 2
225.13712 138.0 3
225.46779 21.0 0
226.1107 46.0 1
226.11678 20.0 0
226.12886 20.0 0
226.1476 138.0 3
226.70737 17.0 0
226.74455 17.0 0
230.08842 35.0 1
230.1062 17.0 0
231.09984 23.0 0
231.10599 51.0 1
231.1163 17.0 0
232.07416 28.0 1
232.1109 60.0 1
233.09967 18.0 0
233.1136 22.0 0
233.1311 27.0 1
233.85504 20.0 0
234.13336 59.0 1
234.14644 21.0 0
235.11821 17.0 0
236.11118 39.0 1
237.13379 17.0 0
237.14613 17.0 0
238.7346 22.0 0
242.1694 18.0 0
242.97362 28.0 1
243.28525 21.0 0
243.81612 27.0 1
244.11018 17.0 0
244.15508 17.0 0
245.11522 44.0 1
245.65053 25.0 0
246.12143 61.0 1
246.13731 32.0 1
246.81279 17.0 0
247.08298 37.0 1
247.13741 17.0 0
247.47238 17.0 0
248.09758 42.0 1
248.12279 19.0 0
248.14354 125.0 2
248.16496 23.0 0
249.12749 29.0 1
249.15062 48.0 1
249.64655 23.0 0
250.15433 24.0 0
252.12926 19.0 0
253.4135 23.0 0
258.10266 18.0 0
258.13623 20.0 0
258.43973 29.0 1
258.68414 24.0 0
259.13165 33.0 1
260.11264 19.0 0
260.14301 151.0 3
260.16171 21.0 0
261.12354 22.0 0
261.16312 20.0 0
262.12799 85.0 2
262.14984 17.0 0
262.41425 28.0 1
263.12039 21.0 0
263.14539 18.0 0
264.14139 17.0 0
264.75449 34.0 1
265.14008 20.0 0
266.16681 20.0 0
267.34003 22.0 0
268.09686 17.0 0
269.70743 27.0 1
270.13177 22.0 0
273.10538 26.0 1
273.11404 65.0 1
274.12415 19.0 0
274.14822 29.0 1
276.08914 26.0 1
276.14719 19.0 0
277.14008 18.0 0
277.17157 17.0 0
278.16211 24.0 0
278.18039 31.0 1
280.134 46.0 1
280.14731 39.0 1
281.71747 17.0 0
289.15179 20.0 0
290.13632 22.0 0
290.68042 21.0 0
291.12283 22.0 0
292.129 22.0 0
293.11728 18.0 0
294.15927 82.0 2
295.18784 39.0 1
295.55939 17.0 0
296.74173 18.0 0
298.13693 17.0 0
298.15427 34.0 1
298.31607 18.0 0
298.62076 17.0 0
300.54141 18.0 0
301.83316 22.0 0
305.16162 18.0 0
305.1716 20.0 0
305.38092 17.0 0
305.74091 18.0 0
306.10172 20.0 0
306.11514 18.0 0
306.13657 47.0 1
306.14957 99.0 2
307.16156 18.0 0
308.14502 53.0 1
308.16385 109.0 2
308.1785 52.0 1
309.17029 24.0 0
310.18039 22.0 0
312.15918 18.0 0
313.17136 23.0 0
320.16702 102.0 2
322.14288 27.0 1
323.16446 17.0 0
324.15979 207.0 4
324.19547 17.0 0
326.15842 26.0 1
326.17654 140.0 3
327.17175 19.0 0
332.12115 18.0 0
334.49615 21.0 0
334.95291 28.0 1
335.14151 25.0 0
337.16513 21.0 0
337.18494 29.0 1
337.60153 34.0 1
338.16141 88.0 2
338.18228 483.0 9
338.20395 40.0 1
338.37228 21.0 0
339.15646 28.0 1
339.18216 102.0 2
339.19278 25.0 0
351.37985 17.0 0
351.39539 17.0 0
353.2717 24.0 0
353.93042 24.0 0
354.18463 49.0 1
354.20367 46.0 1
354.33203 22.0 0
354.89081 25.0 0
355.00458 29.0 1
355.04871 17.0 0
355.08087 27.0 1
355.11407 50.0 1
355.13559 173.0 3
355.15009 188.0 4
355.20273 50991.0 999
355.25739 1356.0 27
355.30115 75.0 1
355.31442 20.0 0
355.33804 17.0 0
355.35706 17.0 0
//