MassBank Record: MSBNK-RIKEN-PR301507
ACCESSION: MSBNK-RIKEN-PR301507
RECORD_TITLE: (-)-Eburnamonine; 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$NAME: (-)-Eburnamonine
CH$COMPOUND_CLASS: Eburnan-type alkaloids
CH$FORMULA: C19H22N2O
CH$EXACT_MASS: 294.398
CH$SMILES: CCC12CCCN3CCC4=C(C13)N(C1=CC=CC=C41)C(=O)C2
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3
CH$LINK: INCHIKEY
WYJAPUKIYAZSEM-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.648283
AC$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: splash10-015c-0940000000-0662b7bdc4e902640ee2
PK$NUM_PEAK: 309
PK$PEAK: m/z int. rel.int.
53.03876 11.0 11
55.0533 9.0 9
55.05567 21.0 21
67.05373 21.0 21
67.05897 16.0 16
68.04942 27.0 27
68.05792 19.0 19
70.06434 21.0 21
77.03867 38.0 38
78.04536 39.0 39
79.0564 90.0 90
80.05 18.0 18
80.0564 22.0 22
81.05869 28.0 28
82.05836 10.0 10
82.06431 33.0 33
83.04894 9.0 9
83.06954 9.0 9
84.06841 11.0 11
84.07795 16.0 16
84.08545 80.0 80
91.04398 11.0 11
91.04914 36.0 36
91.05605 86.0 86
91.06126 27.0 27
93.05299 27.0 27
93.06209 23.0 23
93.07742 9.0 9
94.02934 14.0 14
94.05974 11.0 11
94.06297 30.0 30
95.06503 15.0 15
95.08178 22.0 22
95.08929 54.0 54
96.08242 42.0 42
97.0854 17.0 17
102.04076 14.0 14
103.0629 14.0 14
104.0425 10.0 10
104.06759 12.0 12
104.8865 10.0 10
105.03114 17.0 17
105.03949 11.0 11
105.06834 11.0 11
105.07487 42.0 42
106.04269 11.0 11
106.06816 16.0 16
107.04271 11.0 11
107.07726 15.0 15
107.08633 19.0 19
108.05192 9.0 9
108.07848 67.0 67
109.05959 13.0 13
110.10117 33.0 33
111.08199 15.0 15
112.12071 10.0 10
113.08147 11.0 11
115.04208 15.0 15
115.05521 83.0 83
115.06593 11.0 11
116.04852 12.0 12
116.06017 20.0 20
117.05917 77.0 77
117.07307 31.0 31
117.0787 14.0 14
118.05988 33.0 33
118.06889 18.0 18
118.08379 11.0 11
119.0731 11.0 11
120.04618 13.0 13
120.05984 20.0 20
120.07134 16.0 16
120.37173 11.0 11
121.06626 10.0 10
122.05788 23.0 23
122.0968 12.0 12
123.00408 9.0 9
123.10792 15.0 15
124.0723 10.0 10
124.08079 43.0 43
124.08877 20.0 20
124.10919 13.0 13
124.11486 26.0 26
127.03949 11.0 11
127.0522 10.0 10
127.0602 9.0 9
128.05104 74.0 74
128.06166 60.0 60
129.06032 47.0 47
129.07184 59.0 59
130.06555 162.0 162
130.08243 11.0 11
130.93875 10.0 10
131.07079 44.0 44
131.07898 57.0 57
132.08424 52.0 52
133.0744 15.0 15
133.0878 15.0 15
134.06073 21.0 21
134.08931 12.0 12
134.0976 16.0 16
135.0853 10.0 10
139.03795 15.0 15
139.0602 9.0 9
140.06024 10.0 10
141.06241 22.0 22
141.07114 37.0 37
142.06293 9.0 9
142.07512 13.0 13
142.25322 9.0 9
143.06931 60.0 60
143.077 110.0 110
143.08954 12.0 12
144.04826 11.0 11
144.08131 197.0 197
144.08972 41.0 41
144.09946 10.0 10
145.08606 15.0 15
146.05443 11.0 11
146.08699 23.0 23
147.07213 12.0 12
150.08826 16.0 16
150.09396 9.0 9
152.05437 14.0 14
152.10225 12.0 12
153.05688 9.0 9
153.06654 37.0 37
153.07806 10.0 10
153.63911 10.0 10
154.06252 114.0 114
154.07402 59.0 59
155.06377 26.0 26
155.07233 57.0 57
155.09145 17.0 17
156.0795 109.0 109
157.08583 85.0 85
157.09444 20.0 20
158.06079 18.0 18
158.09065 17.0 17
159.06013 9.0 9
160.10953 9.0 9
163.64304 10.0 10
164.05017 13.0 13
165.06522 28.0 28
165.07277 48.0 48
166.0609 64.0 64
166.07736 10.0 10
167.008 13.0 13
167.04462 18.0 18
167.05701 22.0 22
167.07545 771.0 770
167.43828 10.0 10
168.06102 19.0 19
168.08133 866.0 865
168.12042 15.0 15
168.55455 10.0 10
169.06639 10.0 10
169.08723 180.0 180
169.87236 10.0 10
170.05241 18.0 18
170.06279 25.0 25
170.07248 9.0 9
170.09895 36.0 36
171.1136 13.0 13
173.45479 11.0 11
174.12592 10.0 10
176.0563 15.0 15
177.0676 13.0 13
178.07295 24.0 24
178.07951 40.0 40
179.05896 11.0 11
179.07085 32.0 32
179.08678 29.0 29
180.05801 10.0 10
180.08052 1000.0 999
181.07668 105.0 105
181.08685 375.0 375
181.10548 31.0 31
181.24023 12.0 12
182.06328 51.0 51
182.07404 12.0 12
182.0955 129.0 129
182.11298 12.0 12
182.42682 10.0 10
183.06374 18.0 18
183.09541 28.0 28
183.1062 10.0 10
184.07083 19.0 19
184.07664 14.0 14
184.1087 13.0 13
185.07973 13.0 13
191.04208 9.0 9
191.07503 44.0 44
192.0674 33.0 33
192.07932 156.0 156
193.07022 13.0 13
193.08997 247.0 247
194.05214 12.0 12
194.07838 10.0 10
194.09767 777.0 776
195.05731 11.0 11
195.07297 18.0 18
195.08334 36.0 36
195.1013 361.0 361
196.07632 367.0 367
196.11182 94.0 94
196.42574 9.0 9
196.76398 15.0 15
197.08667 96.0 96
197.09776 39.0 39
197.12276 12.0 12
198.08876 60.0 60
198.12985 9.0 9
199.21164 9.0 9
203.04805 11.0 11
204.08507 116.0 116
205.08342 59.0 59
205.09245 65.0 65
206.08603 62.0 62
206.09746 167.0 167
207.04478 9.0 9
207.07187 42.0 42
207.08397 22.0 22
207.10281 164.0 164
207.11845 14.0 14
208.04115 10.0 10
208.05489 11.0 11
208.08058 84.0 84
208.1105 192.0 192
208.1324 9.0 9
208.1767 10.0 10
209.06758 23.0 23
209.08682 143.0 143
209.10687 25.0 25
209.11424 44.0 44
209.12521 49.0 49
209.85201 9.0 9
210.07118 23.0 23
210.08951 208.0 208
210.11386 9.0 9
210.13347 70.0 70
210.14497 13.0 13
210.51688 11.0 11
211.09366 55.0 55
211.39249 9.0 9
212.10335 9.0 9
217.06488 18.0 18
217.0919 13.0 13
218.09842 22.0 22
218.10902 28.0 28
218.67708 12.0 12
219.09802 25.0 25
219.10542 9.0 9
220.04118 16.0 16
220.07481 45.0 45
220.08896 25.0 25
220.10684 68.0 68
220.11694 19.0 19
220.13252 13.0 13
221.06551 9.0 9
221.07686 40.0 40
221.08678 11.0 11
221.09892 13.0 13
221.12064 52.0 52
222.04012 11.0 11
222.06483 10.0 10
222.08911 215.0 215
222.09998 224.0 224
222.13052 25.0 25
223.09818 204.0 204
223.12318 154.0 154
223.13596 28.0 28
224.11157 354.0 354
224.14325 38.0 38
225.1109 55.0 55
225.12752 69.0 69
229.08409 11.0 11
230.0916 9.0 9
231.09337 19.0 19
232.10886 12.0 12
233.08469 22.0 22
234.07854 9.0 9
234.09421 93.0 93
234.11928 9.0 9
235.0116 9.0 9
235.07857 21.0 21
235.11278 26.0 26
235.12564 10.0 10
236.07994 46.0 46
236.10193 144.0 144
236.11531 163.0 163
236.19336 11.0 11
237.1012 15.0 15
237.11317 73.0 73
237.13789 10.0 10
238.12469 112.0 112
248.10281 15.0 15
248.11607 23.0 23
249.11014 16.0 16
249.12039 8.0 8
249.14111 9.0 9
250.09906 19.0 19
250.11667 9.0 9
252.13356 23.0 23
252.14603 31.0 31
262.13269 10.0 10
263.01547 9.0 9
264.11176 9.0 9
279.15494 11.0 11
//
