MassBank Record: MSBNK-RIKEN-PR300075
ACCESSION: MSBNK-RIKEN-PR300075
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-0940000000-397177d0e34856539480
PK$NUM_PEAK: 328
PK$PEAK: m/z int. rel.int.
65.0375 18.0 18
67.05293 46.0 46
71.05567 19.0 19
74.57321 10.0 10
77.03617 47.0 47
77.04214 52.0 52
78.04239 14.0 14
79.05431 99.0 99
80.04978 23.0 23
80.05499 27.0 27
80.16787 15.0 15
81.04953 25.0 25
81.06624 10.0 10
85.08871 16.0 16
87.95058 20.0 20
89.61517 10.0 10
90.04489 13.0 13
90.05354 32.0 32
91.05572 186.0 186
91.09541 15.0 15
92.05161 38.0 38
92.05991 13.0 13
93.01773 12.0 12
93.03308 10.0 10
93.05743 242.0 242
93.06933 33.0 33
94.03977 22.0 22
94.05191 21.0 21
94.06581 43.0 43
94.0732 43.0 43
95.05724 10.0 10
101.04379 18.0 18
102.04657 14.0 14
103.04482 18.0 18
103.05424 49.0 49
104.04749 25.0 25
105.06071 21.0 21
105.07168 37.0 37
106.04727 27.0 27
106.05957 115.0 115
106.07188 89.0 89
107.07273 45.0 45
108.07834 261.0 261
108.08375 131.0 131
109.08227 80.0 80
109.09398 15.0 15
115.04105 35.0 35
115.05489 141.0 141
116.04982 34.0 34
116.05689 44.0 44
116.06941 26.0 26
117.05927 166.0 166
117.07 90.0 90
118.05035 9.0 9
118.0624 33.0 33
118.07124 27.0 27
119.06995 90.0 90
119.08479 11.0 11
120.04571 24.0 24
120.08251 180.0 180
120.74192 13.0 13
121.08435 31.0 31
121.0909 55.0 55
122.05669 14.0 14
122.08704 8.0 8
122.09395 66.0 66
122.10096 15.0 15
123.06024 24.0 24
123.07068 113.0 113
123.08637 17.0 17
127.03996 17.0 17
127.05067 46.0 46
127.05853 136.0 136
128.05031 182.0 182
128.06122 543.0 542
128.62219 14.0 14
128.79698 9.0 9
129.0509 48.0 48
129.07072 601.0 600
130.06438 476.0 476
130.07292 99.0 99
131.05493 26.0 26
131.07141 279.0 279
131.07838 77.0 77
132.06514 11.0 11
132.08067 59.0 59
133.05376 13.0 13
134.08826 32.0 32
134.09879 21.0 21
136.07048 33.0 33
136.07925 9.0 9
137.07396 43.0 43
137.08376 10.0 10
138.05562 10.0 10
138.08975 26.0 26
138.0965 16.0 16
139.05203 34.0 34
139.05997 51.0 51
139.09868 9.0 9
140.04797 19.0 19
140.06329 23.0 23
141.05241 11.0 11
141.06757 50.0 50
141.07533 48.0 48
142.05466 21.0 21
142.06548 40.0 40
142.36775 11.0 11
143.0388 9.0 9
143.05467 12.0 12
143.06721 114.0 114
143.07558 335.0 335
143.12611 10.0 10
144.06409 15.0 15
144.08076 594.0 593
145.06795 18.0 18
145.08322 46.0 46
145.55699 14.0 14
146.08386 9.0 9
146.09496 34.0 34
146.10139 29.0 29
147.10547 9.0 9
151.06065 28.0 28
152.04718 14.0 14
152.06404 37.0 37
153.0528 17.0 17
153.07568 19.0 19
154.0394 10.0 10
154.05193 15.0 15
154.06662 434.0 434
155.06105 59.0 59
155.07228 105.0 105
155.07979 55.0 55
156.05731 21.0 21
156.08069 502.0 501
157.08148 30.0 30
157.08824 40.0 40
158.08215 14.0 14
158.09665 105.0 105
158.10768 10.0 10
159.08307 19.0 19
159.56613 9.0 9
162.07979 9.0 9
162.99603 12.0 12
164.06125 12.0 12
164.09779 11.0 11
165.03641 12.0 12
165.06081 15.0 15
165.07117 108.0 108
165.08064 39.0 39
165.91852 13.0 13
166.0347 11.0 11
166.05753 26.0 26
166.07184 60.0 60
166.08167 25.0 25
167.03476 33.0 33
167.05956 100.0 100
167.07346 1000.0 999
167.19484 9.0 9
168.04274 11.0 11
168.05484 12.0 12
168.07985 530.0 529
168.65851 13.0 13
169.08315 72.0 72
169.09183 18.0 18
170.07867 13.0 13
170.08975 33.0 33
170.0988 26.0 26
170.63092 14.0 14
171.08818 9.0 9
171.10254 13.0 13
174.08925 13.0 13
175.05705 15.0 15
177.06493 30.0 30
177.07846 21.0 21
178.06329 18.0 18
178.07301 89.0 89
178.08298 43.0 43
179.05034 17.0 17
179.06752 53.0 53
179.08034 126.0 126
180.05801 12.0 12
180.07999 290.0 290
180.0869 230.0 230
180.18484 9.0 9
181.06641 9.0 9
181.09061 111.0 111
182.09138 103.0 103
183.09085 13.0 13
183.10326 11.0 11
184.10391 15.0 15
185.91643 11.0 11
189.06363 13.0 13
190.06767 9.0 9
190.07933 47.0 47
190.18427 17.0 17
190.79912 14.0 14
191.07367 312.0 312
191.09166 24.0 24
192.04266 12.0 12
192.07495 132.0 132
192.08548 87.0 87
192.09105 37.0 37
193.0721 10.0 10
193.08978 454.0 454
194.08842 108.0 108
194.10085 270.0 270
195.07788 12.0 12
195.09793 215.0 215
195.10887 76.0 76
196.09599 11.0 11
196.10829 35.0 35
197.45532 10.0 10
201.06136 22.0 22
202.06367 16.0 16
202.07831 49.0 49
203.06294 10.0 10
203.06976 29.0 29
203.08687 26.0 26
204.02007 11.0 11
204.0822 575.0 574
205.06841 37.0 37
205.0858 84.0 84
205.09584 91.0 91
206.03615 10.0 10
206.0493 10.0 10
206.06528 10.0 10
206.07561 46.0 46
206.09059 262.0 262
206.10138 214.0 214
206.94186 10.0 10
207.04161 14.0 14
207.0835 38.0 38
207.09422 71.0 71
207.10536 114.0 114
208.09673 45.0 45
208.10939 21.0 21
208.3392 9.0 9
209.10907 25.0 25
210.10405 9.0 9
211.13893 14.0 14
213.42624 10.0 10
215.08028 50.0 50
215.09192 19.0 19
215.12097 9.0 9
216.07521 91.0 91
216.08974 28.0 28
217.06924 53.0 53
217.08847 472.0 472
217.09964 91.0 91
217.16763 12.0 12
217.25629 14.0 14
217.73763 9.0 9
217.87386 27.0 27
218.09663 312.0 312
218.82001 9.0 9
219.05603 13.0 13
219.088 90.0 90
219.0966 98.0 98
219.10724 77.0 77
220.01811 9.0 9
220.08722 12.0 12
220.09804 58.0 58
220.10812 108.0 108
221.0657 14.0 14
221.1134 36.0 36
221.12573 36.0 36
222.11909 51.0 51
222.1378 18.0 18
222.54814 12.0 12
223.1181 10.0 10
223.12428 20.0 20
226.08032 11.0 11
227.08379 31.0 31
228.08018 85.0 85
229.07457 9.0 9
229.08943 77.0 77
229.09811 38.0 38
230.05028 17.0 17
230.09746 286.0 286
231.08922 32.0 32
231.10323 214.0 214
232.05727 13.0 13
232.07936 22.0 22
232.09947 203.0 203
232.11412 54.0 54
232.12914 12.0 12
233.10738 153.0 153
233.12389 59.0 59
234.05666 10.0 10
234.09929 17.0 17
234.13142 15.0 15
235.11395 27.0 27
235.12895 38.0 38
237.09973 20.0 20
242.05316 14.0 14
242.08707 44.0 44
242.10196 26.0 26
243.08154 25.0 25
243.10147 42.0 42
244.08717 12.0 12
244.10664 76.0 76
244.11478 108.0 108
244.12476 43.0 43
245.09238 13.0 13
245.10371 26.0 26
245.11755 71.0 71
245.13235 16.0 16
246.10796 40.0 40
246.1261 24.0 24
246.1409 21.0 21
247.09496 10.0 10
247.12856 148.0 148
248.09769 10.0 10
248.12103 16.0 16
248.13101 14.0 14
249.1403 13.0 13
252.96567 13.0 13
258.13855 13.0 13
259.14114 9.0 9
260.13333 19.0 19
261.10757 18.0 18
261.12927 88.0 88
261.14825 14.0 14
262.13565 10.0 10
263.16168 13.0 13
265.12128 10.0 10
266.20166 13.0 13
271.60632 15.0 15
//
