MassBank Record: MSBNK-RIKEN-PR301554
ACCESSION: MSBNK-RIKEN-PR301554
RECORD_TITLE: Vincamine; 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$NAME: Vincamine
CH$COMPOUND_CLASS: Eburnan-type alkaloids
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.45
CH$SMILES: CCC12CCCN3CCC4=C(C13)N(C1=CC=CC=C41)C(O)(C2)C(=O)OC
CH$IUPAC: InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3
CH$LINK: INCHIKEY
RXPRRQLKFXBCSJ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.50125
AC$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$FOCUSED_ION: PRECURSOR_M/Z 355.2016192
PK$SPLASH: splash10-07vl-0590000000-ae7ac209ef2607c5e077
PK$NUM_PEAK: 473
PK$PEAK: m/z int. rel.int.
55.05434 7.0 7
56.05003 8.0 8
67.05598 18.0 18
68.05235 19.0 19
77.04034 21.0 21
78.03558 8.0 8
79.05309 44.0 44
79.06283 9.0 9
80.04974 18.0 18
81.06794 11.0 11
81.07513 6.0 6
82.07008 6.0 6
82.10921 6.0 6
83.04173 13.0 13
83.04826 22.0 22
83.05302 14.0 14
83.06982 6.0 6
84.04608 7.0 7
84.079 8.0 8
85.06569 9.0 9
91.05229 33.0 33
91.0583 26.0 26
91.4647 6.0 6
92.06126 15.0 15
93.01408 12.0 12
93.06143 23.0 23
93.07063 59.0 59
94.06222 7.0 7
94.06927 9.0 9
94.07999 6.0 6
94.57568 6.0 6
95.0489 9.0 9
95.05896 5.0 5
95.07005 14.0 14
95.07615 11.0 11
95.0839 60.0 60
95.08907 38.0 38
95.15618 6.0 6
96.07887 18.0 18
96.09298 32.0 32
97.07262 6.0 6
98.64315 6.0 6
101.02466 7.0 7
102.04697 9.0 9
103.05234 26.0 26
104.05866 7.0 7
105.05441 10.0 10
105.05966 33.0 33
105.07301 74.0 74
106.06583 27.0 27
107.05215 10.0 10
107.07533 16.0 16
107.08168 19.0 19
107.09232 6.0 6
108.07072 7.0 7
108.07884 29.0 29
108.08382 29.0 29
109.0686 6.0 6
110.06043 8.0 8
110.07318 6.0 6
110.09383 57.0 57
110.10113 45.0 45
111.04321 13.0 13
112.10817 7.0 7
115.05422 72.0 72
116.05167 13.0 13
116.05795 6.0 6
117.05655 21.0 21
117.06994 153.0 153
117.07465 48.0 48
118.06438 19.0 19
118.07067 11.0 11
119.06751 21.0 21
119.08217 6.0 6
120.02871 7.0 7
120.04639 12.0 12
120.08222 28.0 28
120.64651 7.0 7
121.06447 10.0 10
121.089 9.0 9
122.06348 15.0 15
122.09481 34.0 34
123.05833 7.0 7
123.07111 21.0 21
123.07942 24.0 24
123.10253 11.0 11
124.07977 53.0 53
124.11028 47.0 47
124.11865 5.0 5
125.08051 6.0 6
125.11665 8.0 8
127.05656 60.0 60
128.05083 55.0 55
128.06372 69.0 69
128.88995 6.0 6
129.05701 35.0 35
129.07021 38.0 38
130.04874 6.0 6
130.05765 25.0 25
130.06599 123.0 123
131.07613 29.0 29
131.09296 10.0 10
132.07883 63.0 63
133.06458 11.0 11
133.09267 13.0 13
134.07478 9.0 9
134.08029 7.0 7
134.09546 56.0 56
135.08076 13.0 13
135.09529 8.0 8
135.10797 17.0 17
136.07518 21.0 21
136.0842 6.0 6
136.11623 32.0 32
137.07179 5.0 5
137.08379 10.0 10
137.66402 5.0 5
138.12328 21.0 21
141.04588 5.0 5
141.06757 10.0 10
142.06447 61.0 61
142.08313 6.0 6
143.06529 12.0 12
143.07518 145.0 145
143.08774 15.0 15
143.11897 5.0 5
144.06172 12.0 12
144.08224 814.0 813
145.07489 29.0 29
145.0849 86.0 86
146.06464 6.0 6
146.08298 12.0 12
147.06558 6.0 6
148.07191 10.0 10
148.11407 6.0 6
149.09442 6.0 6
150.09134 17.0 17
151.04985 10.0 10
152.05214 5.0 5
152.06053 20.0 20
152.07549 8.0 8
152.10561 99.0 99
152.11122 53.0 53
153.06844 6.0 6
153.11574 36.0 36
154.06145 33.0 33
154.07059 23.0 23
155.05573 7.0 7
155.07222 31.0 31
155.5336 12.0 12
156.0773 104.0 104
157.08337 19.0 19
158.09384 32.0 32
158.10313 20.0 20
159.08913 7.0 7
162.09547 13.0 13
162.10156 6.0 6
165.06305 23.0 23
165.07097 37.0 37
165.11382 6.0 6
166.06009 16.0 16
166.07397 37.0 37
167.06096 6.0 6
167.07791 131.0 131
167.09381 17.0 17
168.07756 56.0 56
168.08385 53.0 53
168.97249 10.0 10
169.06918 7.0 7
169.07547 5.0 5
169.08607 12.0 12
169.0961 7.0 7
170.06168 20.0 20
170.07306 7.0 7
170.08823 31.0 31
170.1055 22.0 22
171.09299 18.0 18
171.10242 11.0 11
172.07147 8.0 8
172.07896 7.0 7
172.09219 12.0 12
173.11359 9.0 9
176.06837 13.0 13
176.12846 8.0 8
177.06943 11.0 11
178.07951 41.0 41
178.0863 30.0 30
178.12546 10.0 10
179.06329 26.0 26
179.08002 41.0 41
179.08876 31.0 31
180.05923 9.0 9
180.0825 252.0 252
181.08369 91.0 91
181.09525 74.0 74
182.08847 19.0 19
182.09564 68.0 68
183.06828 6.0 6
183.09142 21.0 21
183.10263 53.0 53
184.07329 7.0 7
184.0936 6.0 6
184.12076 8.0 8
185.08206 7.0 7
189.04652 6.0 6
189.069 14.0 14
190.0649 35.0 35
190.07784 18.0 18
191.06564 28.0 28
191.07547 84.0 84
191.09897 7.0 7
191.10715 7.0 7
192.06522 17.0 17
192.08029 174.0 174
192.08929 55.0 55
192.10768 6.0 6
192.52827 6.0 6
193.06848 14.0 14
193.08995 244.0 244
194.07391 11.0 11
194.09341 160.0 160
194.10458 37.0 37
195.07484 6.0 6
195.09515 10.0 10
195.10385 18.0 18
195.12086 21.0 21
196.05806 16.0 16
196.07565 12.0 12
196.09538 34.0 34
196.10835 21.0 21
196.1178 15.0 15
197.08688 12.0 12
197.10995 33.0 33
198.09398 17.0 17
198.12544 6.0 6
198.71284 10.0 10
198.78514 7.0 7
202.0892 16.0 16
203.06952 6.0 6
203.08112 18.0 18
203.98566 12.0 12
204.05659 12.0 12
204.08392 409.0 409
204.10753 13.0 13
204.79773 7.0 7
205.01852 6.0 6
205.07387 41.0 41
205.08977 450.0 450
205.84654 8.0 8
206.04541 6.0 6
206.09647 412.0 412
206.15118 6.0 6
206.22664 10.0 10
207.08931 41.0 41
207.10519 225.0 225
208.06253 9.0 9
208.0752 19.0 19
208.089 17.0 17
208.11066 162.0 162
208.12115 66.0 66
208.20689 5.0 5
209.05238 6.0 6
209.08501 7.0 7
209.10059 23.0 23
209.11772 165.0 165
210.09349 11.0 11
210.1237 16.0 16
210.13261 14.0 14
210.35402 7.0 7
211.08093 5.0 5
211.08963 7.0 7
211.10152 7.0 7
211.94054 9.0 9
212.07195 7.0 7
212.70746 6.0 6
214.0818 6.0 6
216.08107 29.0 29
216.09027 7.0 7
217.0705 13.0 13
217.0791 45.0 45
217.09021 95.0 95
217.10217 28.0 28
218.09445 267.0 267
218.10655 45.0 45
218.12093 12.0 12
219.07286 6.0 6
219.103 290.0 290
219.24332 6.0 6
219.64178 8.0 8
219.79044 5.0 5
219.96092 7.0 7
220.07169 14.0 14
220.10477 198.0 198
220.11266 361.0 361
221.08061 14.0 14
221.08864 11.0 11
221.11111 87.0 87
221.12567 59.0 59
221.15309 7.0 7
222.08354 5.0 5
222.10008 20.0 20
222.11021 26.0 26
222.123 85.0 85
222.1315 111.0 111
223.09714 17.0 17
223.12558 78.0 78
223.14008 12.0 12
223.17969 6.0 6
224.07008 10.0 10
224.11304 6.0 6
224.13213 26.0 26
224.14224 45.0 45
225.11406 7.0 7
225.14656 6.0 6
225.69894 6.0 6
228.88937 6.0 6
230.09949 28.0 28
230.1142 8.0 8
231.06885 6.0 6
231.07973 6.0 6
231.09171 9.0 9
231.10631 21.0 21
231.11478 6.0 6
232.07687 16.0 16
232.08434 7.0 7
232.11269 107.0 107
233.09221 7.0 7
233.10666 47.0 47
233.11794 57.0 57
234.08255 10.0 10
234.10495 7.0 7
234.12761 154.0 154
234.18597 6.0 6
235.05768 11.0 11
235.10031 11.0 11
235.13768 37.0 37
236.06847 45.0 45
236.09477 9.0 9
236.11548 7.0 7
236.14056 39.0 39
236.64674 6.0 6
237.08109 16.0 16
237.10065 13.0 13
237.12724 36.0 36
237.14313 16.0 16
238.08374 112.0 112
238.09563 62.0 62
238.14423 19.0 19
239.08286 15.0 15
239.09676 76.0 76
239.10992 12.0 12
239.1487 7.0 7
239.15773 7.0 7
240.09422 6.0 6
240.79729 7.0 7
240.9444 5.0 5
244.10248 11.0 11
245.11165 10.0 10
245.13982 7.0 7
246.07791 7.0 7
246.10008 26.0 26
247.09766 35.0 35
247.11897 56.0 56
247.13147 25.0 25
247.14473 7.0 7
248.0592 12.0 12
248.07411 19.0 19
248.10849 5.0 5
248.12383 22.0 22
248.14478 55.0 55
249.06601 7.0 7
249.07936 29.0 29
249.09296 9.0 9
249.10883 10.0 10
249.13509 20.0 20
249.15195 40.0 40
250.07706 74.0 74
250.09297 161.0 161
250.12451 7.0 7
250.14619 12.0 12
251.04272 10.0 10
251.06963 6.0 6
251.09273 257.0 257
251.15933 12.0 12
251.19301 12.0 12
251.22061 8.0 8
252.08513 48.0 48
252.10278 264.0 264
253.08224 7.0 7
253.10652 132.0 132
254.1042 7.0 7
254.56532 7.0 7
256.09171 13.0 13
257.10706 8.0 8
257.1152 7.0 7
258.05872 6.0 6
260.11719 16.0 16
261.07587 6.0 6
261.0993 6.0 6
262.12756 24.0 24
263.05377 9.0 9
263.0928 45.0 45
263.10889 10.0 10
263.12363 5.0 5
263.5527 6.0 6
264.04214 7.0 7
264.07272 11.0 11
264.10342 1000.0 999
265.08255 28.0 28
265.10995 496.0 496
265.16116 6.0 6
265.19873 6.0 6
266.10101 47.0 47
266.11911 414.0 414
267.10916 37.0 37
267.1221 134.0 134
268.13336 27.0 27
269.13324 16.0 16
272.11108 10.0 10
275.08664 24.0 24
275.10474 15.0 15
275.12659 6.0 6
276.10544 63.0 63
276.12064 14.0 14
277.10922 56.0 56
277.16376 7.0 7
277.17731 5.0 5
277.84195 6.0 6
278.08511 10.0 10
278.11282 153.0 153
278.12372 189.0 189
278.17731 12.0 12
278.21384 7.0 7
278.26447 7.0 7
279.09875 28.0 28
279.12646 216.0 216
279.20901 6.0 6
280.03094 6.0 6
280.12711 132.0 132
280.14355 98.0 98
281.09445 6.0 6
281.13522 37.0 37
282.13013 6.0 6
288.10181 6.0 6
289.10223 8.0 8
290.08871 13.0 13
290.10892 33.0 33
290.12418 29.0 29
290.13809 12.0 12
291.11066 22.0 22
291.12299 19.0 19
292.10956 40.0 40
292.13489 177.0 177
293.11517 6.0 6
293.12814 22.0 22
293.14938 36.0 36
294.07602 7.0 7
294.14777 92.0 92
295.15396 24.0 24
296.18188 8.0 8
306.1348 6.0 6
307.14749 34.0 34
307.1582 18.0 18
307.18118 5.0 5
308.14291 13.0 13
308.15729 8.0 8
308.16998 6.0 6
309.15427 6.0 6
319.76636 5.0 5
337.17862 6.0 6
337.19437 12.0 12
355.14667 6.0 6
355.18616 29.0 29
//