MassBank Record: MSBNK-RIKEN-PR300636
ACCESSION: MSBNK-RIKEN-PR300636
RECORD_TITLE: Mesaconitine; 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$NAME: Mesaconitine
CH$COMPOUND_CLASS: Aconitane-type diterpenoid alkaloids
CH$FORMULA: C33H45NO11
CH$EXACT_MASS: 631.719
CH$SMILES: COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC
CH$IUPAC: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
CH$LINK: INCHIKEY
XUHJBXVYNBQQBD-TUWOXVOMSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.611533
AC$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$FOCUSED_ION: PRECURSOR_M/Z 632.3065377
PK$SPLASH: splash10-0a4i-0974220000-acc2fb45da3c2667f2d9
PK$NUM_PEAK: 500
PK$PEAK: m/z int. rel.int.
74.06287 11.0 11
75.04375 13.0 13
77.03912 15.0 15
81.07088 8.0 8
89.06058 6.0 6
91.05552 8.0 8
94.0662 28.0 28
96.08043 12.0 12
97.02627 10.0 10
105.03384 1000.0 999
105.06431 8.0 8
106.0373 100.0 100
108.08194 35.0 35
109.05611 5.0 5
109.06327 19.0 19
109.07029 13.0 13
111.06694 5.0 5
111.08131 56.0 56
113.08947 7.0 7
116.06207 6.0 6
117.07156 28.0 28
118.07745 7.0 7
119.0468 7.0 7
119.0869 6.0 6
120.0789 15.0 15
123.03841 6.0 6
123.05348 7.0 7
124.07519 6.0 6
125.0583 7.0 7
126.08845 14.0 14
127.04396 8.0 8
127.07526 6.0 6
128.05458 5.0 5
128.10603 8.0 8
128.11142 6.0 6
129.07043 37.0 37
131.08511 12.0 12
132.07596 8.0 8
132.08478 13.0 13
133.01822 5.0 5
133.03178 9.0 9
133.06236 6.0 6
133.0905 10.0 10
134.09673 19.0 19
135.04523 19.0 19
135.07851 27.0 27
135.10533 6.0 6
136.08327 5.0 5
137.05669 29.0 29
138.08965 31.0 31
138.10005 7.0 7
139.09929 6.0 6
140.10881 10.0 10
141.07211 18.0 18
141.08939 26.0 26
144.08409 11.0 11
144.09294 6.0 6
145.06093 5.0 5
145.06598 9.0 9
146.03613 12.0 12
146.06206 8.0 8
146.09694 7.0 7
147.04271 16.0 16
147.07802 10.0 10
147.08568 8.0 8
147.11015 7.0 7
148.06409 6.0 6
148.07812 10.0 10
149.0799 6.0 6
150.09378 20.0 20
152.07346 7.0 7
153.07541 22.0 22
155.08577 38.0 38
157.06679 12.0 12
158.0957 20.0 20
158.10374 7.0 7
159.04428 9.0 9
159.08089 15.0 15
159.0907 7.0 7
159.10292 8.0 8
160.05324 15.0 15
160.07552 109.0 109
160.08284 51.0 51
160.10893 10.0 10
160.11717 8.0 8
161.02228 17.0 17
161.04695 6.0 6
161.05655 10.0 10
161.07542 18.0 18
161.08992 25.0 25
161.10022 9.0 9
162.08463 8.0 8
162.09412 13.0 13
162.1272 6.0 6
163.07825 16.0 16
164.10902 26.0 26
164.11871 6.0 6
165.05316 11.0 11
165.06798 11.0 11
165.08917 32.0 32
167.07304 6.0 6
167.08501 32.0 32
169.07266 10.0 10
169.10344 7.0 7
170.06909 6.0 6
170.09314 9.0 9
170.10011 11.0 11
171.07448 14.0 14
171.09575 16.0 16
172.11221 60.0 60
173.06445 10.0 10
173.10548 5.0 5
173.11845 9.0 9
174.05321 43.0 43
174.08531 7.0 7
174.10756 6.0 6
175.06313 14.0 14
176.06834 8.0 8
176.10699 32.0 32
176.11652 11.0 11
178.07422 6.0 6
178.08272 7.0 7
178.09102 8.0 8
179.08687 40.0 40
180.07031 6.0 6
180.09004 11.0 11
181.06689 12.0 12
181.0851 5.0 5
181.10283 5.0 5
182.09813 5.0 5
184.09096 10.0 10
185.06203 12.0 12
185.09731 17.0 17
185.12048 7.0 7
186.06937 12.0 12
187.06927 6.0 6
187.07706 6.0 6
188.10121 7.0 7
188.11139 14.0 14
189.06512 7.0 7
189.0777 31.0 31
189.09187 6.0 6
190.07085 9.0 9
190.08113 16.0 16
190.09396 9.0 9
190.12038 11.0 11
191.08362 23.0 23
192.08742 11.0 11
192.09534 15.0 15
192.14104 10.0 10
193.10033 27.0 27
193.11223 8.0 8
194.06863 7.0 7
194.09987 10.0 10
195.07796 10.0 10
195.08595 12.0 12
195.10675 12.0 12
195.12733 8.0 8
196.08955 8.0 8
197.0601 7.0 7
197.08507 13.0 13
197.09978 16.0 16
197.10686 5.0 5
198.06389 8.0 8
198.08853 8.0 8
199.07617 8.0 8
201.09163 6.0 6
201.11223 7.0 7
202.05969 7.0 7
202.07033 12.0 12
202.0835 25.0 25
202.1127 8.0 8
202.12785 7.0 7
203.08386 36.0 36
203.09486 14.0 14
203.1288 12.0 12
204.10178 13.0 13
204.13646 82.0 82
205.06401 12.0 12
205.07574 8.0 8
205.1021 62.0 62
205.12094 5.0 5
205.14673 6.0 6
206.0822 9.0 9
206.10864 23.0 23
207.07797 18.0 18
207.08923 12.0 12
207.10933 5.0 5
207.12027 10.0 10
208.07672 9.0 9
208.08546 17.0 17
208.11914 14.0 14
208.13844 9.0 9
209.05943 6.0 6
209.08871 12.0 12
209.09975 33.0 33
210.06824 9.0 9
210.09314 13.0 13
210.10466 7.0 7
211.06908 7.0 7
211.10541 12.0 12
212.10548 18.0 18
213.09236 17.0 17
214.09242 9.0 9
214.11322 11.0 11
215.09068 43.0 43
215.11147 11.0 11
215.12936 8.0 8
217.09126 11.0 11
217.10425 27.0 27
218.0752 10.0 10
218.11015 11.0 11
218.89906 5.0 5
219.07999 19.0 19
219.09697 7.0 7
219.11703 32.0 32
220.09097 13.0 13
220.10402 11.0 11
221.09784 53.0 53
222.09441 19.0 19
222.10201 6.0 6
222.14052 12.0 12
222.15121 6.0 6
223.07103 11.0 11
223.09288 7.0 7
223.11072 21.0 21
223.13187 8.0 8
224.07999 6.0 6
224.09464 5.0 5
224.10736 8.0 8
224.1183 9.0 9
225.08624 8.0 8
225.10158 22.0 22
226.0795 10.0 10
227.09969 16.0 16
229.09079 18.0 18
229.11197 6.0 6
230.08035 6.0 6
230.11829 9.0 9
231.07027 8.0 8
231.10101 5.0 5
231.10907 10.0 10
232.11458 6.0 6
233.08334 12.0 12
233.09904 85.0 85
234.06853 8.0 8
234.10025 22.0 22
234.11232 20.0 20
234.12 6.0 6
235.07202 6.0 6
235.08348 6.0 6
235.10446 22.0 22
235.11369 28.0 28
235.12624 10.0 10
235.14055 7.0 7
236.08293 19.0 19
236.16071 5.0 5
237.08395 15.0 15
237.09521 25.0 25
237.1113 14.0 14
237.12651 8.0 8
238.1264 13.0 13
239.10486 7.0 7
240.1019 13.0 13
240.13705 8.0 8
245.09613 33.0 33
245.11925 8.0 8
246.09758 7.0 7
246.11333 15.0 15
246.13252 14.0 14
247.07211 7.0 7
247.1149 19.0 19
248.10094 15.0 15
248.11168 9.0 9
248.12901 10.0 10
248.14326 11.0 11
249.08684 24.0 24
249.10124 6.0 6
249.12038 18.0 18
249.12996 6.0 6
250.08992 11.0 11
250.10654 20.0 20
250.12337 22.0 22
251.08464 7.0 7
251.10548 32.0 32
251.11827 7.0 7
252.08429 6.0 6
252.10355 8.0 8
252.11655 11.0 11
252.62077 5.0 5
253.0947 8.0 8
253.11559 18.0 18
253.12917 6.0 6
255.1068 7.0 7
256.13007 7.0 7
258.13583 14.0 14
259.09857 29.0 29
260.06781 5.0 5
261.09473 50.0 50
261.11548 12.0 12
262.08301 6.0 6
262.10452 7.0 7
262.11642 10.0 10
262.13364 7.0 7
263.10367 26.0 26
263.12595 5.0 5
264.09692 15.0 15
264.11215 6.0 6
264.13513 5.0 5
265.08792 15.0 15
265.11725 31.0 31
266.1225 11.0 11
266.15842 11.0 11
267.10526 12.0 12
267.125 6.0 6
268.13599 23.0 23
269.1185 7.0 7
273.09216 17.0 17
275.10742 15.0 15
276.11673 9.0 9
276.13898 34.0 34
277.10941 7.0 7
277.12924 9.0 9
277.14182 9.0 9
278.10538 8.0 8
278.12036 19.0 19
279.10745 28.0 28
279.12616 7.0 7
279.14752 5.0 5
280.10889 14.0 14
280.1745 9.0 9
281.1344 7.0 7
281.15277 10.0 10
282.14328 30.0 30
282.15625 12.0 12
283.13391 12.0 12
284.16745 8.0 8
290.16739 6.0 6
291.12637 7.0 7
292.13809 10.0 10
293.1123 35.0 35
293.13873 14.0 14
294.12924 7.0 7
294.14847 32.0 32
295.13211 11.0 11
297.14975 9.0 9
298.13916 7.0 7
298.15155 5.0 5
298.18253 7.0 7
299.16577 8.0 8
300.16144 7.0 7
304.12808 19.0 19
304.13943 8.0 8
305.13733 12.0 12
306.12411 5.0 5
306.1524 11.0 11
307.1185 8.0 8
308.1257 8.0 8
308.16248 17.0 17
309.15326 12.0 12
310.12329 10.0 10
310.14197 25.0 25
311.14084 15.0 15
312.15445 6.0 6
312.19824 7.0 7
313.14813 5.0 5
321.13254 5.0 5
322.13858 14.0 14
322.14883 9.0 9
325.13876 16.0 16
325.15375 7.0 7
326.17496 75.0 75
327.15729 7.0 7
327.1828 15.0 15
336.13007 12.0 12
336.15781 42.0 42
340.16995 13.0 13
340.19186 90.0 90
341.17294 11.0 11
341.19534 20.0 20
342.17432 11.0 11
344.17697 8.0 8
348.18881 6.0 6
351.43329 5.0 5
352.15219 6.0 6
353.17639 7.0 7
354.08762 6.0 6
354.12051 6.0 6
354.17047 384.0 384
354.20978 6.0 6
355.13168 7.0 7
355.15796 23.0 23
355.17554 83.0 83
356.18011 8.0 8
356.19318 16.0 16
357.17679 6.0 6
358.20416 68.0 68
359.20059 7.0 7
362.23431 8.0 8
368.17474 11.0 11
369.17865 6.0 6
372.17654 5.0 5
372.19385 16.0 16
372.22238 47.0 47
373.13757 5.0 5
373.21088 5.0 5
373.22336 9.0 9
373.24026 5.0 5
378.18533 9.0 9
380.22336 8.0 8
386.17923 10.0 10
386.19739 27.0 27
387.19846 10.0 10
390.22653 78.0 78
391.16235 5.0 5
391.22794 19.0 19
391.25861 8.0 8
398.18298 8.0 8
400.22321 7.0 7
404.1994 9.0 9
405.21185 7.0 7
406.15396 6.0 6
412.16852 5.0 5
414.17416 20.0 20
416.18698 11.0 11
418.20947 14.0 14
418.23318 5.0 5
426.16464 6.0 6
427.15311 6.0 6
430.19885 7.0 7
432.19202 8.0 8
434.194 10.0 10
435.18008 7.0 7
436.20816 6.0 6
444.18036 8.0 8
445.16272 5.0 5
448.21436 38.0 38
449.2211 6.0 6
450.19128 7.0 7
451.16879 5.0 5
458.19058 16.0 16
459.19641 7.0 7
459.21078 7.0 7
462.19559 7.0 7
462.22272 67.0 67
462.2515 11.0 11
463.21075 9.0 9
463.23596 19.0 19
463.25565 5.0 5
464.17194 9.0 9
464.20486 37.0 37
464.22385 12.0 12
465.20181 10.0 10
465.21951 8.0 8
476.1662 8.0 8
476.21338 23.0 23
477.17233 5.0 5
477.20154 11.0 11
479.22888 5.0 5
480.21149 11.0 11
480.23859 111.0 111
481.24051 27.0 27
490.21271 30.0 30
490.23395 16.0 16
491.194 8.0 8
491.21326 6.0 6
491.2352 16.0 16
494.24176 16.0 16
494.26627 8.0 8
496.23792 23.0 23
496.28101 5.0 5
497.24219 7.0 7
508.19821 11.0 11
508.23926 65.0 65
508.27002 5.0 5
509.23007 14.0 14
512.24274 25.0 25
512.27386 95.0 95
513.25055 6.0 6
513.27344 38.0 38
514.27338 7.0 7
522.22479 17.0 17
522.25848 53.0 53
523.22852 10.0 10
523.25995 11.0 11
540.22522 6.0 6
540.26501 72.0 72
541.24738 14.0 14
542.25171 7.0 7
542.27765 8.0 8
554.27759 14.0 14
555.26355 5.0 5
572.21198 8.0 8
572.28644 144.0 144
572.30157 63.0 63
573.28253 59.0 59
574.29016 12.0 12
574.30457 6.0 6
582.27136 9.0 9
632.30811 252.0 252
//
