MassBank Record: MSBNK-RIKEN-PR310608
ACCESSION: MSBNK-RIKEN-PR310608
RECORD_TITLE: Kopsinoline; 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$NAME: Kopsinoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.45
CH$SMILES: COC(=O)C1CC23CCCN4(=O)CCC5(C24)C2=CC=CC=C2NC15CC3
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-17(24)15-13-19-7-4-11-23(25)12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3
CH$LINK: INCHIKEY
KWXHCCIXBUPHTG-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.18
AC$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-0319000000-64c184dbfaedf7a409ae
PK$NUM_PEAK: 335
PK$PEAK: m/z int. rel.int.
56.05075 20.0 0
64.15833 23.0 1
65.06002 17.0 0
69.11017 19.0 0
70.05583 33.0 1
70.06674 29.0 1
70.49576 20.0 0
72.77912 34.0 1
81.06541 17.0 0
81.07219 25.0 1
82.06055 20.0 0
85.08993 22.0 1
86.09274 18.0 0
95.06612 26.0 1
95.08384 23.0 1
96.07771 30.0 1
98.10458 20.0 0
98.56947 27.0 1
106.06543 21.0 1
108.07623 28.0 1
108.08051 80.0 2
109.07407 39.0 1
109.08941 991.0 24
110.08414 20.0 0
110.09255 32.0 1
110.10008 37.0 1
111.09364 34.0 1
121.08749 55.0 1
121.75051 18.0 0
122.09459 92.0 2
122.61728 20.0 0
122.93329 41.0 1
123.10569 18.0 0
123.12872 20.0 0
124.06237 63.0 2
124.07204 43.0 1
124.08306 62.0 1
124.09031 63.0 2
124.1117 14895.0 359
124.14277 104.0 3
125.01724 17.0 0
125.04905 17.0 0
125.11411 1748.0 42
125.33998 17.0 0
125.44981 17.0 0
125.49519 18.0 0
125.65557 18.0 0
125.96392 23.0 1
126.0282 17.0 0
126.07861 19.0 0
126.09711 23.0 1
126.12343 126.0 3
126.15216 17.0 0
126.33575 26.0 1
126.38844 33.0 1
126.88874 17.0 0
127.52512 18.0 0
128.84047 20.0 0
129.0706 41.0 1
130.07552 38.0 1
133.04942 33.0 1
134.09476 39.0 1
135.10391 193.0 5
135.11072 113.0 3
136.10971 587.0 14
136.12024 56.0 1
137.1207 68.0 2
143.06947 49.0 1
146.08978 17.0 0
148.07301 119.0 3
149.05832 37.0 1
149.07724 21.0 1
149.61549 17.0 0
150.12514 32.0 1
152.31599 23.0 1
155.06047 30.0 1
155.07495 18.0 0
156.07938 72.0 2
156.08476 194.0 5
157.08241 43.0 1
157.08788 33.0 1
159.47557 45.0 1
162.0965 29.0 1
162.35057 58.0 1
162.35777 21.0 1
168.06084 20.0 0
168.07635 97.0 2
168.09074 23.0 1
169.05325 18.0 0
169.08739 81.0 2
169.09567 27.0 1
170.08302 20.0 0
170.09747 30.0 1
172.11168 32.0 1
178.08893 24.0 1
180.08234 27.0 1
180.48601 32.0 1
181.44318 18.0 0
182.08401 47.0 1
183.05444 45.0 1
183.06638 126.0 3
184.07053 35.0 1
185.07275 22.0 1
185.12285 25.0 1
187.09364 19.0 0
188.10338 18.0 0
191.01918 27.0 1
191.18533 22.0 1
194.08786 26.0 1
194.09924 19.0 0
196.07133 17.0 0
196.10271 36.0 1
197.07562 54.0 1
197.08397 20.0 0
199.07928 23.0 1
199.14334 22.0 1
201.93956 17.0 0
203.63235 20.0 0
205.27878 25.0 1
206.01645 25.0 1
206.09818 67.0 2
206.11145 38.0 1
207.12201 23.0 1
208.10556 109.0 3
208.12613 36.0 1
208.13536 43.0 1
208.14153 16.0 0
208.32237 17.0 0
208.80815 25.0 1
209.09413 40.0 1
209.10544 93.0 2
209.11165 240.0 6
210.11378 18.0 0
211.32808 18.0 0
211.35443 20.0 0
211.91713 34.0 1
212.12868 17.0 0
212.44073 34.0 1
213.11301 57.0 1
215.05434 18.0 0
215.08162 30.0 1
215.09337 73.0 2
215.09984 189.0 5
215.24013 26.0 1
215.57625 20.0 0
215.69637 20.0 0
215.90549 28.0 1
216.09981 16.0 0
216.10788 20.0 0
217.49701 17.0 0
218.59253 29.0 1
219.09451 42.0 1
220.09747 22.0 1
220.1524 21.0 1
220.4045 18.0 0
221.08377 72.0 2
221.10406 32.0 1
221.11571 66.0 2
221.43169 38.0 1
222.0899 19.0 0
222.10207 27.0 1
222.12025 17.0 0
222.90192 21.0 1
223.09911 29.0 1
223.12169 244.0 6
223.33281 24.0 1
223.61775 29.0 1
224.05206 38.0 1
224.1176 79.0 2
224.13255 140.0 3
224.14978 35.0 1
225.09439 21.0 1
225.35162 18.0 0
229.10304 25.0 1
231.46938 19.0 0
231.61928 23.0 1
234.09395 99.0 2
234.13368 42.0 1
235.11954 33.0 1
235.37067 19.0 0
235.99265 17.0 0
236.10397 29.0 1
237.13339 146.0 4
237.14729 123.0 3
237.2867 17.0 0
238.07433 27.0 1
240.60435 25.0 1
242.11803 20.0 0
242.31328 25.0 1
244.25156 21.0 1
246.09883 27.0 1
246.12729 28.0 1
247.09637 18.0 0
249.1312 89.0 2
249.14911 42.0 1
250.11636 33.0 1
250.12625 48.0 1
250.14209 79.0 2
250.56067 17.0 0
251.13097 32.0 1
251.1523 521.0 13
252.03389 23.0 1
252.09056 39.0 1
252.13712 54.0 1
252.15048 90.0 2
252.1627 188.0 5
252.17003 392.0 9
252.56653 21.0 1
253.10603 45.0 1
253.11772 53.0 1
253.16049 59.0 1
253.17009 24.0 1
255.11578 30.0 1
255.1312 21.0 1
259.96832 21.0 1
260.14313 18.0 0
261.11655 32.0 1
261.14178 20.0 0
263.12375 27.0 1
263.14871 55.0 1
264.12122 20.0 0
264.14099 30.0 1
264.97171 19.0 0
265.14392 21.0 1
265.15454 30.0 1
265.17297 123.0 3
266.12857 20.0 0
266.1745 27.0 1
267.1264 35.0 1
268.10602 18.0 0
269.16861 27.0 1
270.18628 26.0 1
272.95828 22.0 1
274.55609 50.0 1
276.43607 20.0 0
276.677 37.0 1
278.12512 28.0 1
278.14505 141.0 3
279.11505 37.0 1
279.13684 25.0 1
279.15878 57.0 1
279.18729 253.0 6
279.43256 20.0 0
280.18262 24.0 1
280.19128 33.0 1
281.82336 25.0 1
292.14117 29.0 1
293.46671 29.0 1
294.15253 20.0 0
295.13232 17.0 0
295.16473 21.0 1
295.18112 29.0 1
296.15417 24.0 1
297.16489 34.0 1
299.84 36.0 1
301.86594 29.0 1
302.81937 18.0 0
305.12103 25.0 1
305.14862 163.0 4
305.16962 365.0 9
306.15161 35.0 1
306.18149 87.0 2
307.15018 18.0 0
307.47495 24.0 1
307.8941 25.0 1
308.38229 26.0 1
309.12802 31.0 1
309.14856 25.0 1
309.1655 164.0 4
310.05676 24.0 1
310.12817 15.0 0
310.14066 91.0 2
310.16718 1165.0 28
310.23788 24.0 1
310.24942 27.0 1
311.14496 21.0 1
311.16571 264.0 6
312.1702 99.0 2
312.19589 17.0 0
313.80252 37.0 1
316.63876 20.0 0
316.82181 18.0 0
318.78903 24.0 1
319.68182 27.0 1
323.17383 69.0 2
324.17758 23.0 1
334.086 17.0 0
337.16641 23.0 1
337.19171 921.0 22
337.25351 20.0 0
337.48697 52.0 1
338.09213 20.0 0
338.15329 62.0 1
338.1994 6861.0 165
338.26917 22.0 1
338.63055 17.0 0
338.74759 30.0 1
338.87622 23.0 1
339.08643 17.0 0
339.15082 82.0 2
339.17679 39.0 1
339.20203 1668.0 40
339.92734 22.0 1
339.96109 19.0 0
340.0101 23.0 1
340.0856 69.0 2
340.19147 53.0 1
340.21094 345.0 8
341.21097 21.0 1
342.82437 18.0 0
346.16238 22.0 1
346.48914 17.0 0
346.60699 19.0 0
348.52365 30.0 1
348.98624 20.0 0
349.28403 30.0 1
349.29797 17.0 0
351.24747 20.0 0
351.87662 24.0 1
352.83661 17.0 0
352.99017 19.0 0
353.15543 26.0 1
354.16428 36.0 1
354.37579 19.0 0
354.68787 17.0 0
354.93185 21.0 1
355.08771 55.0 1
355.10822 48.0 1
355.12784 101.0 2
355.15094 278.0 7
355.20248 41431.0 999
355.25659 952.0 23
355.29294 17.0 0
355.30673 34.0 1
355.40228 18.0 0
//
