MassBank Record: MSBNK-RIKEN-PR300115
ACCESSION: MSBNK-RIKEN-PR300115
RECORD_TITLE: Koumidine; 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$NAME: Koumidine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C19H22N2O
CH$EXACT_MASS: 294.398
CH$SMILES: C\C=C1/CN2[C@H]3CC4=C(NC5=CC=CC=C45)[C@@H]2C[C@H]1[C@@H]3CO
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15+,17+,18+/m1/s1
CH$LINK: INCHIKEY
VXTDUGOBAOLMED-CPEJFPLXSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.575733
AC$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$FOCUSED_ION: PRECURSOR_M/Z 295.1804898
PK$SPLASH: splash10-016u-0930000000-35bf59097f3e29ebffda
PK$NUM_PEAK: 295
PK$PEAK: m/z int. rel.int.
65.03767 13.0 13
65.04105 15.0 15
71.23885 11.0 11
73.7546 16.0 16
77.04034 146.0 146
78.03566 26.0 26
79.05278 57.0 57
80.03731 21.0 21
80.04762 23.0 23
80.05406 13.0 13
81.06965 12.0 12
82.06248 21.0 21
86.06064 15.0 15
90.0406 17.0 17
91.04825 59.0 59
91.0562 170.0 170
92.05253 26.0 26
92.06099 14.0 14
93.05122 16.0 16
93.05853 254.0 254
93.07004 13.0 13
94.05845 27.0 27
94.06439 31.0 31
96.47582 10.0 10
103.05499 65.0 65
104.05801 14.0 14
105.05507 12.0 12
105.07288 49.0 49
106.06152 108.0 108
106.07014 26.0 26
107.07056 63.0 63
107.07605 59.0 59
107.08228 27.0 27
108.05428 20.0 20
108.0748 74.0 74
108.08094 296.0 296
109.04913 21.0 21
109.06702 24.0 24
109.0887 26.0 26
115.05396 178.0 178
116.05128 66.0 66
116.05999 69.0 69
117.05701 353.0 353
117.06705 41.0 41
117.07654 26.0 26
118.03824 16.0 16
118.04851 20.0 20
118.06586 74.0 74
119.06216 10.0 10
119.07931 16.0 16
119.08641 22.0 22
120.08218 112.0 112
120.88278 16.0 16
121.0717 13.0 13
121.07916 18.0 18
121.08759 38.0 38
121.0932 33.0 33
122.09154 21.0 21
122.0971 42.0 42
122.1525 18.0 18
122.64407 11.0 11
123.05811 21.0 21
123.06674 61.0 61
126.03946 16.0 16
127.05394 70.0 70
127.05977 78.0 78
128.04875 185.0 185
128.06129 528.0 527
128.09869 10.0 10
129.00531 23.0 23
129.054 58.0 58
129.06877 729.0 728
130.06462 674.0 673
131.05443 12.0 12
131.06793 127.0 127
131.07428 113.0 113
132.08058 154.0 154
133.08336 15.0 15
134.09497 38.0 38
135.09119 14.0 14
136.07396 21.0 21
136.08372 12.0 12
136.97849 15.0 15
137.08202 21.0 21
138.0677 13.0 13
138.09084 164.0 164
138.10175 13.0 13
139.05252 10.0 10
140.05014 29.0 29
140.47075 13.0 13
140.80257 18.0 18
141.0535 9.0 9
141.06938 20.0 20
142.07307 40.0 40
143.05315 15.0 15
143.07343 578.0 577
144.05824 21.0 21
144.08063 568.0 567
144.87253 9.0 9
145.08583 71.0 71
146.08965 54.0 54
146.09729 29.0 29
150.09135 16.0 16
151.0498 29.0 29
152.05405 23.0 23
152.06113 110.0 110
153.0621 13.0 13
153.07462 52.0 52
154.05232 53.0 53
154.0634 205.0 205
154.0753 47.0 47
154.88164 13.0 13
155.05203 10.0 10
155.0623 49.0 49
155.07242 211.0 211
156.06674 53.0 53
156.0822 487.0 487
156.55658 9.0 9
157.08456 116.0 116
157.09219 20.0 20
158.07062 16.0 16
158.09492 127.0 127
159.09401 11.0 11
164.06105 18.0 18
165.03737 15.0 15
165.06898 160.0 160
166.06606 89.0 89
166.08025 10.0 10
166.99361 12.0 12
167.05043 32.0 32
167.07321 1000.0 999
167.08951 18.0 18
167.39583 10.0 10
167.60791 14.0 14
168.04099 15.0 15
168.08162 707.0 706
168.09589 18.0 18
169.05818 10.0 10
169.06593 25.0 25
169.0804 100.0 100
169.08768 23.0 23
169.81161 13.0 13
170.05962 15.0 15
170.08406 25.0 25
170.10213 20.0 20
171.10397 20.0 20
172.0961 25.0 25
176.06024 15.0 15
176.06903 34.0 34
176.51608 9.0 9
178.05263 9.0 9
178.0627 35.0 35
178.07341 71.0 71
179.0508 12.0 12
179.073 120.0 120
179.09143 27.0 27
180.04688 15.0 15
180.07309 110.0 110
180.08295 323.0 323
180.09422 58.0 58
181.08463 182.0 182
182.08635 27.0 27
182.09895 38.0 38
183.04475 19.0 19
183.0705 13.0 13
183.07861 18.0 18
185.06311 10.0 10
187.21179 16.0 16
189.05769 19.0 19
189.06921 42.0 42
189.57016 9.0 9
190.07236 44.0 44
190.08098 23.0 23
191.05481 19.0 19
191.07541 234.0 234
191.08363 63.0 63
191.0947 15.0 15
191.52461 9.0 9
192.06827 34.0 34
192.08086 314.0 314
193.07948 79.0 79
193.08913 282.0 282
193.09969 53.0 53
193.38812 22.0 22
194.08791 157.0 157
194.09818 270.0 270
194.38399 11.0 11
195.09035 71.0 71
195.10605 129.0 129
196.10892 22.0 22
196.31369 10.0 10
196.37752 13.0 13
197.09531 11.0 11
202.07544 77.0 77
202.09044 20.0 20
203.06033 15.0 15
203.07478 65.0 65
203.08643 21.0 21
204.06308 25.0 25
204.08099 448.0 448
205.0784 146.0 146
205.09041 320.0 320
205.95419 9.0 9
206.05919 10.0 10
206.06978 32.0 32
206.08824 239.0 239
206.09818 307.0 307
207.05719 13.0 13
207.09698 213.0 213
207.10921 30.0 30
207.36391 20.0 20
208.09203 23.0 23
208.11391 44.0 44
209.09685 24.0 24
209.1113 10.0 10
209.84807 10.0 10
210.12126 18.0 18
214.05597 10.0 10
215.90033 9.0 9
216.06262 9.0 9
216.07936 151.0 151
217.06248 18.0 18
217.08244 107.0 107
217.09195 305.0 305
217.21042 11.0 11
218.05431 19.0 19
218.06148 12.0 12
218.08136 60.0 60
218.09505 221.0 221
219.04269 14.0 14
219.08508 116.0 116
219.0977 158.0 158
219.11176 12.0 12
219.14613 13.0 13
220.08966 65.0 65
220.10315 111.0 111
220.12305 53.0 53
221.10126 24.0 24
221.11201 9.0 9
221.864 15.0 15
227.06337 15.0 15
227.92691 13.0 13
228.07953 74.0 74
229.07281 15.0 15
229.09082 81.0 81
230.07974 41.0 41
230.09712 287.0 287
230.10838 43.0 43
230.65742 9.0 9
231.08122 32.0 32
231.09149 42.0 42
231.10457 101.0 101
231.11877 18.0 18
232.09888 113.0 113
232.10899 104.0 104
232.12067 51.0 51
233.09303 16.0 16
233.10612 66.0 66
233.12215 35.0 35
234.08907 16.0 16
234.10361 57.0 57
234.12436 27.0 27
234.58008 9.0 9
235.12172 36.0 36
236.13086 18.0 18
239.59612 9.0 9
241.09036 33.0 33
242.08279 22.0 22
242.0993 84.0 84
242.10953 22.0 22
243.09824 20.0 20
243.10791 42.0 42
243.13139 18.0 18
244.04787 9.0 9
244.10385 110.0 110
244.118 150.0 150
245.10391 21.0 21
245.12506 27.0 27
246.06543 20.0 20
246.12143 27.0 27
247.11664 98.0 98
247.12756 80.0 80
247.13933 11.0 11
248.13693 11.0 11
249.11801 12.0 12
249.16644 9.0 9
250.14972 21.0 21
258.12509 9.0 9
258.1347 15.0 15
261.09598 12.0 12
261.13889 56.0 56
262.14157 17.0 17
263.12564 20.0 20
263.14771 38.0 38
290.16486 14.0 14
//