MassBank Record: MSBNK-RIKEN-PR300561
ACCESSION: MSBNK-RIKEN-PR300561
RECORD_TITLE: Isomajdine; 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$NAME: Isomajdine
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C23H28N2O6
CH$EXACT_MASS: 428.485
CH$SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(O)=NC1=C4C=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23+/m0/s1
CH$LINK: INCHIKEY
TTZWEOINXHJHCY-UHJVZONPSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.47865
AC$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$FOCUSED_ION: PRECURSOR_M/Z 429.2020131
PK$SPLASH: splash10-0079-0930000000-00baf5c1316b868446b3
PK$NUM_PEAK: 340
PK$PEAK: m/z int. rel.int.
70.06508 20.0 20
77.0418 10.0 10
79.05219 9.0 9
79.05583 5.0 5
80.05098 11.0 11
82.0295 7.0 7
83.01466 10.0 10
91.05331 28.0 28
93.05799 13.0 13
93.06818 10.0 10
94.06906 10.0 10
96.03915 6.0 6
96.08126 5.0 5
96.08862 6.0 6
97.06532 5.0 5
103.05313 19.0 19
104.05089 8.0 8
105.06915 8.0 8
106.06705 31.0 31
107.04943 13.0 13
107.07334 5.0 5
108.04324 10.0 10
108.08234 94.0 94
109.05383 11.0 11
109.07141 7.0 7
109.08603 11.0 11
110.05925 6.0 6
115.05051 6.0 6
116.04404 11.0 11
116.04948 25.0 25
117.05519 26.0 26
117.06844 8.0 8
118.06128 16.0 16
118.0681 16.0 16
118.07549 5.0 5
120.04152 6.0 6
120.05412 10.0 10
120.06483 6.0 6
120.07645 7.0 7
120.08266 6.0 6
121.05163 68.0 68
122.02337 7.0 7
122.10195 6.0 6
123.04214 8.0 8
124.03857 71.0 71
128.05255 8.0 8
129.06258 5.0 5
130.04065 7.0 7
130.06421 340.0 340
131.05064 16.0 16
131.06596 43.0 43
131.07349 157.0 157
132.04073 6.0 6
132.05112 29.0 29
132.0731 23.0 23
132.08235 49.0 49
132.08891 14.0 14
133.06508 21.0 21
133.0873 13.0 13
134.05472 28.0 28
134.06268 41.0 41
134.09401 9.0 9
134.10097 10.0 10
135.04048 17.0 17
135.06555 6.0 6
136.07115 7.0 7
139.03252 10.0 10
139.04222 8.0 8
139.07172 6.0 6
141.05589 8.0 8
142.06624 37.0 37
143.06932 29.0 29
144.04289 22.0 22
144.04887 8.0 8
144.07518 15.0 15
144.08336 13.0 13
145.05133 60.0 60
146.06 242.0 242
146.07529 12.0 12
147.03354 6.0 6
147.04265 6.0 6
147.06694 169.0 169
148.03688 13.0 13
148.04974 7.0 7
148.07048 51.0 51
148.07884 57.0 57
149.04842 34.0 34
149.07953 67.0 67
149.0865 16.0 16
150.09332 24.0 24
151.067 10.0 10
156.04758 9.0 9
157.05141 11.0 11
158.0394 8.0 8
158.05988 222.0 222
159.06737 470.0 470
160.04243 6.0 6
160.05115 26.0 26
160.07524 448.0 448
161.04628 18.0 18
161.08249 219.0 219
162.05525 211.0 211
162.07404 17.0 17
162.09081 79.0 79
163.05745 29.0 29
163.07318 8.0 8
164.07146 14.0 14
164.10699 8.0 8
166.08626 10.0 10
167.06543 9.0 9
167.07387 5.0 5
169.09534 5.0 5
170.05414 7.0 7
170.0607 9.0 9
171.06828 44.0 44
171.07613 11.0 11
172.0392 615.0 614
172.05916 12.0 12
172.06987 30.0 30
172.07785 19.0 19
172.10751 5.0 5
173.04298 106.0 106
173.0703 9.0 9
173.08337 24.0 24
174.0336 5.0 5
174.05418 415.0 415
174.09019 6.0 6
175.05809 141.0 141
175.06766 92.0 92
176.04359 5.0 5
176.07111 253.0 253
177.02165 5.0 5
177.04001 26.0 26
177.05052 24.0 24
177.07722 141.0 141
178.04263 16.0 16
178.08635 63.0 63
179.05742 7.0 7
179.0898 5.0 5
180.08868 7.0 7
180.10432 21.0 21
181.08063 5.0 5
182.07826 6.0 6
183.06937 9.0 9
183.08907 5.0 5
184.07399 6.0 6
185.04984 8.0 8
185.0677 9.0 9
185.07458 11.0 11
186.05536 34.0 34
186.06833 8.0 8
187.06213 768.0 767
187.09497 14.0 14
188.03297 16.0 16
188.06926 421.0 421
189.04332 12.0 12
189.07816 1000.0 999
190.05016 205.0 205
190.08345 208.0 208
191.05327 13.0 13
191.08151 17.0 17
191.08994 7.0 7
192.06635 275.0 275
192.10364 73.0 73
193.06769 39.0 39
193.10187 6.0 6
197.05838 7.0 7
198.06142 17.0 17
198.07437 14.0 14
199.05765 20.0 20
199.06844 17.0 17
199.0809 11.0 11
200.07028 32.0 32
200.09143 13.0 13
200.09969 16.0 16
200.11545 5.0 5
201.05893 15.0 15
201.07245 31.0 31
201.08693 5.0 5
201.10158 16.0 16
202.04634 8.0 8
202.07381 16.0 16
202.08145 13.0 13
202.09265 13.0 13
202.10054 9.0 9
202.10947 6.0 6
203.06967 15.0 15
203.08208 11.0 11
203.09161 8.0 8
203.10599 6.0 6
204.064 144.0 144
204.09525 7.0 7
205.07372 269.0 269
206.07355 34.0 34
206.08765 19.0 19
207.07863 8.0 8
208.08871 6.0 6
211.05699 27.0 27
211.06866 23.0 23
211.09106 12.0 12
212.05858 13.0 13
212.06641 18.0 18
212.08583 24.0 24
212.09708 14.0 14
212.1075 7.0 7
213.06221 19.0 19
213.07227 27.0 27
213.08626 7.0 7
213.09888 8.0 8
214.08592 12.0 12
214.10443 8.0 8
214.1161 12.0 12
215.07162 17.0 17
215.08293 73.0 73
215.11983 7.0 7
216.06409 19.0 19
216.08749 64.0 64
216.09673 38.0 38
216.55991 5.0 5
217.07353 20.0 20
217.09364 10.0 10
218.08025 105.0 105
218.11038 8.0 8
219.07893 12.0 12
219.09229 16.0 16
219.09993 6.0 6
220.05566 6.0 6
220.0952 307.0 307
220.10323 118.0 118
221.08937 21.0 21
221.10506 25.0 25
222.09229 10.0 10
222.11412 12.0 12
223.06233 6.0 6
224.06708 7.0 7
224.09865 10.0 10
227.07292 7.0 7
227.08324 8.0 8
228.06709 14.0 14
228.08437 10.0 10
229.06345 16.0 16
229.09354 65.0 65
229.10936 10.0 10
230.08076 15.0 15
230.10605 293.0 293
231.06924 16.0 16
231.0802 12.0 12
231.09369 17.0 17
231.1107 20.0 20
232.09068 20.0 20
233.09299 8.0 8
234.11694 6.0 6
235.10495 5.0 5
236.10144 11.0 11
237.0703 8.0 8
237.09007 5.0 5
237.10442 12.0 12
238.07314 8.0 8
239.08058 17.0 17
239.0905 6.0 6
240.08791 25.0 25
241.07487 8.0 8
241.08765 7.0 7
241.10034 8.0 8
243.07677 84.0 84
244.06386 7.0 7
244.08112 23.0 23
244.09761 10.0 10
244.10768 10.0 10
245.08365 10.0 10
245.09303 20.0 20
245.10339 11.0 11
245.12459 10.0 10
246.08934 6.0 6
246.10533 17.0 17
247.09122 7.0 7
249.08234 16.0 16
251.08835 8.0 8
252.08458 6.0 6
253.08292 8.0 8
254.10541 6.0 6
255.10603 9.0 9
257.08084 14.0 14
257.09515 39.0 39
258.10333 15.0 15
259.09229 6.0 6
259.10141 16.0 16
259.11789 21.0 21
260.12634 5.0 5
261.11221 11.0 11
261.12384 18.0 18
263.08188 10.0 10
264.08286 17.0 17
264.09985 15.0 15
264.13571 6.0 6
265.09409 10.0 10
265.10788 12.0 12
267.07117 10.0 10
269.12057 8.0 8
273.112 14.0 14
273.12735 35.0 35
274.13635 7.0 7
279.10614 6.0 6
280.06976 5.0 5
281.08469 6.0 6
281.09497 12.0 12
282.0802 7.0 7
282.10501 7.0 7
283.09961 8.0 8
291.06851 6.0 6
291.07996 13.0 13
291.11111 6.0 6
292.07474 33.0 33
292.08411 27.0 27
292.09457 20.0 20
292.13223 6.0 6
293.09286 12.0 12
293.13736 6.0 6
295.06644 23.0 23
295.08154 5.0 5
295.10928 7.0 7
297.0762 9.0 9
297.0867 11.0 11
297.09479 7.0 7
297.12463 16.0 16
298.08771 8.0 8
303.11484 7.0 7
309.08752 40.0 40
309.12558 5.0 5
310.07611 6.0 6
310.09174 21.0 21
310.1207 10.0 10
323.14697 6.0 6
325.11447 41.0 41
325.13037 11.0 11
325.14557 5.0 5
325.16214 13.0 13
326.11661 16.0 16
335.1467 7.0 7
336.142 6.0 6
//
