MassBank Record: MSBNK-RIKEN-PR300214
ACCESSION: MSBNK-RIKEN-PR300214
RECORD_TITLE: Kopsinine; 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: registered in RIKEN PlaSMA
CH$NAME: Kopsinine
CH$COMPOUND_CLASS: Aspidofractine alkaloids
CH$FORMULA: C21H26N2O2
CH$EXACT_MASS: 338.451
CH$SMILES: COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5(C24)C2=CC=CC=C2N[C@]15CC3
CH$IUPAC: InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(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/t15-,18?,19+,20+,21+/m0/s1
CH$LINK: INCHIKEY
IYLRRIUNGGQRTN-GKCDKPGPSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.923133
AC$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$FOCUSED_ION: PRECURSOR_M/Z 339.2067045
PK$SPLASH: splash10-000t-1940000000-384c134804f8cd026bcc
PK$NUM_PEAK: 317
PK$PEAK: m/z int. rel.int.
55.00451 14.0 14
56.11914 8.0 8
56.91129 7.0 7
58.06556 7.0 7
58.06856 8.0 8
67.05463 17.0 17
67.52952 12.0 12
68.04817 20.0 20
70.06446 31.0 31
72.08104 9.0 9
77.03527 18.0 18
77.04087 18.0 18
78.04089 9.0 9
79.0573 24.0 24
79.68168 7.0 7
80.04781 12.0 12
81.07212 11.0 11
81.08347 22.0 22
82.05794 29.0 29
84.08427 12.0 12
87.04392 96.0 96
87.04948 19.0 19
87.69096 9.0 9
91.05343 30.0 30
93.05339 12.0 12
93.06529 40.0 40
94.06078 15.0 15
94.06596 59.0 59
94.07386 22.0 22
95.06954 9.0 9
95.08676 37.0 37
95.0936 9.0 9
96.06977 7.0 7
96.08099 254.0 254
97.08523 24.0 24
98.09389 16.0 16
103.05672 43.0 43
106.0677 37.0 37
108.08086 29.0 29
109.09068 8.0 8
109.49005 9.0 9
110.07389 11.0 11
110.09283 97.0 97
110.09885 69.0 69
111.04002 12.0 12
114.04161 10.0 10
114.10194 11.0 11
114.98569 22.0 22
115.05192 61.0 61
116.05093 9.0 9
117.06636 10.0 10
117.07297 15.0 15
117.56146 11.0 11
118.06377 25.0 25
118.07155 23.0 23
119.07642 11.0 11
119.08359 10.0 10
120.08107 20.0 20
121.0728 11.0 11
122.06174 24.0 24
122.09624 31.0 31
122.1032 12.0 12
123.10352 33.0 33
124.10425 11.0 11
124.11256 38.0 38
127.04953 38.0 38
127.05668 10.0 10
128.04559 9.0 9
128.05272 25.0 25
128.0625 24.0 24
129.05519 20.0 20
129.06702 68.0 68
129.07658 25.0 25
130.06587 343.0 343
130.73865 15.0 15
131.06488 26.0 26
131.07018 60.0 60
131.08568 10.0 10
132.07823 10.0 10
133.06996 17.0 17
134.09935 29.0 29
135.07545 11.0 11
136.07263 9.0 9
136.10132 11.0 11
139.05347 8.0 8
141.03854 8.0 8
141.06598 57.0 57
142.06606 177.0 177
143.06252 19.0 19
143.07562 51.0 51
143.08525 11.0 11
144.05734 11.0 11
144.07553 48.0 48
144.08279 98.0 98
144.08817 33.0 33
145.07234 11.0 11
145.08336 11.0 11
146.0994 8.0 8
148.07007 43.0 43
148.07886 19.0 19
152.05444 17.0 17
152.06282 13.0 13
152.10753 20.0 20
153.05357 15.0 15
153.06941 18.0 18
154.05614 49.0 49
154.06192 141.0 141
154.07281 38.0 38
154.84351 9.0 9
155.06563 14.0 14
155.07527 11.0 11
156.04146 27.0 27
156.0705 22.0 22
156.08081 112.0 112
157.08711 128.0 128
157.10019 7.0 7
158.0584 29.0 29
158.08885 52.0 52
159.91316 7.0 7
160.07497 30.0 30
165.07591 8.0 8
166.07964 17.0 17
167.04831 8.0 8
167.07242 258.0 258
167.09087 15.0 15
168.06567 17.0 17
168.08029 260.0 260
168.17348 7.0 7
168.59045 7.0 7
169.05321 9.0 9
169.07425 15.0 15
169.08551 162.0 162
169.82556 7.0 7
170.03041 14.0 14
170.06067 139.0 139
170.09026 97.0 97
170.09946 70.0 70
170.12379 17.0 17
171.06039 24.0 24
171.06882 17.0 17
171.10208 66.0 66
172.07642 44.0 44
172.11015 8.0 8
174.08533 28.0 28
174.09276 13.0 13
178.06422 12.0 12
179.06558 25.0 25
180.03539 7.0 7
180.08118 408.0 408
180.64223 15.0 15
181.04558 13.0 13
181.06757 19.0 19
181.08322 100.0 100
181.09074 61.0 61
181.10146 20.0 20
182.05672 30.0 30
182.07646 26.0 26
182.09401 305.0 305
182.10893 44.0 44
182.47226 9.0 9
183.08224 10.0 10
183.09579 83.0 83
183.10435 42.0 42
183.11378 16.0 16
184.09435 9.0 9
184.10429 13.0 13
184.11339 26.0 26
188.07118 37.0 37
189.08133 12.0 12
189.56488 16.0 16
191.07497 9.0 9
192.07031 35.0 35
192.08318 93.0 93
192.10583 8.0 8
193.06741 12.0 12
193.08588 93.0 93
193.09665 37.0 37
194.05783 11.0 11
194.09615 431.0 431
194.11339 14.0 14
195.06691 7.0 7
195.09129 80.0 80
195.10075 99.0 99
195.11497 18.0 18
196.05122 8.0 8
196.07083 14.0 14
196.08034 14.0 14
196.11183 436.0 436
196.33443 10.0 10
197.06662 21.0 21
197.07848 11.0 11
197.1073 1000.0 999
198.09172 23.0 23
198.11011 216.0 216
198.12965 22.0 22
199.11461 14.0 14
200.04257 9.0 9
202.06209 11.0 11
202.09172 34.0 34
204.08261 125.0 125
204.09711 25.0 25
205.06384 8.0 8
205.08409 93.0 93
205.09189 73.0 73
205.10803 21.0 21
205.80234 9.0 9
206.05907 26.0 26
206.08261 22.0 22
206.09372 149.0 149
207.07318 20.0 20
207.08989 35.0 35
207.10628 71.0 71
207.11603 18.0 18
208.09221 10.0 10
208.11305 214.0 214
208.12758 27.0 27
208.27214 11.0 11
209.08807 29.0 29
209.10736 98.0 98
209.11737 92.0 92
210.09247 9.0 9
210.11218 68.0 68
210.12218 112.0 112
216.10255 25.0 25
216.67145 13.0 13
217.0798 19.0 19
217.08809 29.0 29
218.077 11.0 11
218.09834 109.0 109
218.27361 8.0 8
219.04906 8.0 8
219.08026 11.0 11
219.10226 135.0 135
219.11432 52.0 52
220.06412 23.0 23
220.07474 18.0 18
220.11369 125.0 125
221.08214 9.0 9
221.10233 17.0 17
221.11995 83.0 83
222.07483 8.0 8
222.08342 10.0 10
222.10832 11.0 11
222.12526 77.0 77
223.10008 20.0 20
223.12216 201.0 201
223.16354 16.0 16
223.87851 8.0 8
224.12607 103.0 103
224.14424 7.0 7
224.33638 8.0 8
225.10075 9.0 9
225.11906 47.0 47
225.14163 286.0 286
226.07982 9.0 9
226.14485 12.0 12
226.15446 22.0 22
227.1467 11.0 11
228.08841 11.0 11
228.09891 9.0 9
231.0936 10.0 10
232.10913 8.0 8
233.11876 49.0 49
233.12794 18.0 18
234.09724 39.0 39
234.11072 10.0 10
234.1326 26.0 26
235.09196 25.0 25
235.11606 16.0 16
235.12785 24.0 24
235.14342 22.0 22
236.10912 26.0 26
236.13094 63.0 63
236.14868 20.0 20
237.13252 27.0 27
237.14545 50.0 50
237.16382 13.0 13
237.17509 16.0 16
238.06848 8.0 8
238.15239 28.0 28
241.10052 10.0 10
244.11043 11.0 11
245.11841 14.0 14
245.30855 8.0 8
246.07892 13.0 13
246.12912 11.0 11
247.13928 9.0 9
248.10547 15.0 15
249.11136 8.0 8
249.1315 10.0 10
250.10797 17.0 17
250.15091 9.0 9
251.11206 13.0 13
251.12518 9.0 9
251.16199 61.0 61
257.11066 8.0 8
258.1257 7.0 7
259.13727 17.0 17
261.1391 9.0 9
262.23264 10.0 10
263.15002 11.0 11
264.13779 8.0 8
265.17575 9.0 9
273.11133 9.0 9
273.13733 12.0 12
274.13165 9.0 9
278.12857 13.0 13
278.14615 15.0 15
279.19113 17.0 17
280.08841 8.0 8
283.15042 8.0 8
306.46387 19.0 19
310.15295 8.0 8
311.14218 10.0 10
333.09702 7.0 7
339.20087 34.0 34
339.21933 24.0 24
//
