MassBank Record: MSBNK-RIKEN-PR310650
ACCESSION: MSBNK-RIKEN-PR310650
RECORD_TITLE: Hypaconitine; 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: Annotation level-1
CH$NAME: Hypaconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C33H45NO10
CH$EXACT_MASS: 615.72
CH$SMILES: COCC12CCC(OC)C34C5CC6(O)C(OC(=O)C7=CC=CC=C7)C5C(OC(C)=O)(C(C(OC)C13)C4N(C)C2)C(O)C6OC
CH$IUPAC: InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3
CH$LINK: INCHIKEY
FIDOCHXHMJHKRW-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.97
AC$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$FOCUSED_ION: PRECURSOR_M/Z 616.31162
PK$SPLASH: splash10-014i-0001029000-d1cc0dd0763702a10230
PK$NUM_PEAK: 697
PK$PEAK: m/z int. rel.int.
58.05944 42.0 0
66.20383 36.0 0
69.77207 101.0 1
70.0674 21.0 0
72.55499 18.0 0
75.0434 29.0 0
84.08289 25.0 0
86.06131 25.0 0
88.06742 25.0 0
88.07192 37.0 0
91.05464 18.0 0
94.06828 62.0 1
105.00627 20.0 0
105.03516 705.0 8
106.03609 39.0 0
106.04351 22.0 0
107.04961 18.0 0
108.08417 18.0 0
109.08374 24.0 0
114.08769 29.0 0
117.05563 30.0 0
118.07751 30.0 0
125.06934 23.0 0
126.0972 34.0 0
128.74373 31.0 0
129.06578 41.0 0
129.07532 38.0 0
131.08821 49.0 1
134.09438 62.0 1
135.08684 25.0 0
137.05693 20.0 0
140.0984 29.0 0
140.11049 23.0 0
141.05557 24.0 0
141.09309 17.0 0
146.09749 28.0 0
147.06873 30.0 0
147.07843 26.0 0
147.09093 36.0 0
149.1015 25.0 0
153.07204 20.0 0
154.07846 20.0 0
154.12329 28.0 0
155.37112 45.0 1
157.08527 27.0 0
157.10559 30.0 0
159.06976 25.0 0
159.10487 23.0 0
160.10799 22.0 0
161.34857 27.0 0
162.1013 20.0 0
163.06348 18.0 0
163.59111 21.0 0
164.06786 20.0 0
164.10042 26.0 0
165.05061 24.0 0
169.06694 25.0 0
171.11108 20.0 0
172.10411 20.0 0
173.08815 26.0 0
176.07321 59.0 1
177.05846 19.0 0
178.08701 28.0 0
178.12608 20.0 0
179.08453 19.0 0
181.09456 19.0 0
181.11057 29.0 0
182.15375 19.0 0
183.08005 30.0 0
184.10297 19.0 0
184.11148 23.0 0
185.94276 17.0 0
186.09634 22.0 0
186.13527 42.0 0
188.10019 28.0 0
189.08665 80.0 1
189.10014 33.0 0
189.51077 25.0 0
191.08083 54.0 1
191.08859 18.0 0
192.08936 19.0 0
192.13319 25.0 0
193.10831 93.0 1
194.97598 22.0 0
196.11415 18.0 0
196.13763 20.0 0
198.46864 26.0 0
199.1403 18.0 0
201.09804 21.0 0
201.11223 24.0 0
202.1257 62.0 1
203.88045 35.0 0
204.10291 18.0 0
204.12996 31.0 0
205.08632 21.0 0
205.11794 38.0 0
205.1494 40.0 0
206.11392 17.0 0
206.15504 80.0 1
207.09561 18.0 0
207.11261 43.0 1
207.16281 29.0 0
208.89336 30.0 0
209.09787 28.0 0
210.13751 30.0 0
212.15067 17.0 0
212.74023 18.0 0
213.58797 28.0 0
215.27342 19.0 0
216.09425 101.0 1
218.21219 24.0 0
219.08873 42.0 0
219.10458 30.0 0
220.12054 54.0 1
220.13164 69.0 1
221.06044 27.0 0
221.13277 20.0 0
222.04494 20.0 0
222.10017 20.0 0
222.13043 23.0 0
222.62459 38.0 0
223.11032 20.0 0
223.12288 23.0 0
226.13431 21.0 0
228.08549 18.0 0
229.10124 21.0 0
229.1259 19.0 0
230.15552 23.0 0
231.09381 34.0 0
231.10286 36.0 0
231.11244 22.0 0
234.07112 20.0 0
235.02438 18.0 0
235.06726 19.0 0
235.09422 38.0 0
235.10378 18.0 0
235.12013 39.0 0
235.12784 115.0 1
236.16597 18.0 0
237.09038 41.0 0
237.94371 17.0 0
238.09764 23.0 0
238.68291 17.0 0
239.11096 40.0 0
239.14383 18.0 0
240.08865 23.0 0
240.34875 20.0 0
241.15675 24.0 0
243.17015 31.0 0
245.09459 27.0 0
245.11322 24.0 0
246.36888 49.0 1
247.11708 54.0 1
249.07721 36.0 0
249.09189 36.0 0
249.12671 18.0 0
249.14529 19.0 0
250.11813 17.0 0
251.10841 49.0 1
251.134 41.0 0
251.16505 20.0 0
253.14842 20.0 0
256.12381 18.0 0
256.13461 24.0 0
256.80466 24.0 0
257.07608 21.0 0
257.10089 31.0 0
258.72241 27.0 0
261.0968 24.0 0
261.14877 27.0 0
263.06116 22.0 0
263.07822 72.0 1
263.10138 53.0 1
263.11505 137.0 2
264.09091 25.0 0
264.10623 29.0 0
264.1199 45.0 1
264.17206 25.0 0
265.09598 20.0 0
265.14346 40.0 0
266.12326 19.0 0
266.50742 21.0 0
266.99863 37.0 0
267.13574 33.0 0
267.146 17.0 0
268.15021 23.0 0
271.11642 31.0 0
271.15286 28.0 0
275.09412 35.0 0
275.10437 38.0 0
275.11932 24.0 0
275.6539 22.0 0
276.11612 19.0 0
277.09274 21.0 0
277.11685 57.0 1
277.12576 17.0 0
278.15802 42.0 0
280.1283 18.0 0
280.14984 19.0 0
280.47864 21.0 0
281.10767 25.0 0
281.12564 54.0 1
281.16953 70.0 1
281.18848 37.0 0
282.09869 20.0 0
282.12241 37.0 0
282.1774 44.0 1
282.42853 19.0 0
283.16846 17.0 0
287.09814 50.0 1
289.11047 18.0 0
289.15659 18.0 0
289.8765 39.0 0
290.23276 31.0 0
290.28183 17.0 0
290.37259 24.0 0
290.72556 21.0 0
291.12357 27.0 0
293.12872 49.0 1
294.15701 49.0 1
294.33774 30.0 0
294.95248 29.0 0
295.13107 30.0 0
295.19421 62.0 1
296.12796 47.0 1
296.1813 21.0 0
296.21014 20.0 0
298.12939 19.0 0
300.12927 33.0 0
300.50977 42.0 0
302.86496 19.0 0
305.48984 24.0 0
306.14981 48.0 1
306.17111 17.0 0
306.55368 18.0 0
307.12192 17.0 0
307.13168 21.0 0
307.93915 17.0 0
309.82977 21.0 0
310.14197 78.0 1
310.15591 34.0 0
310.18094 48.0 1
310.19553 108.0 1
310.46872 17.0 0
311.15213 24.0 0
311.19189 64.0 1
313.14407 24.0 0
314.13892 24.0 0
314.16379 23.0 0
314.23444 49.0 1
315.18079 27.0 0
315.21042 75.0 1
315.38858 24.0 0
317.983 21.0 0
318.10455 19.0 0
321.11993 18.0 0
321.36316 35.0 0
323.51593 49.0 1
325.81448 21.0 0
327.15945 18.0 0
327.73868 20.0 0
328.19092 44.0 1
328.99164 17.0 0
331.07571 33.0 0
331.21371 18.0 0
332.76541 22.0 0
333.30246 18.0 0
334.21185 23.0 0
335.23383 17.0 0
335.32346 31.0 0
335.7142 29.0 0
335.93509 29.0 0
337.56119 20.0 0
337.65204 18.0 0
337.83139 17.0 0
337.98209 20.0 0
338.06113 28.0 0
338.07498 30.0 0
338.10693 57.0 1
338.13171 79.0 1
338.14514 101.0 1
338.17752 3381.0 40
338.21777 33.0 0
338.24536 17.0 0
338.30148 17.0 0
338.65933 29.0 0
338.93036 20.0 0
339.07828 21.0 0
339.15848 163.0 2
339.18506 750.0 9
339.70596 27.0 0
340.17484 19.0 0
340.18915 46.0 1
340.19763 17.0 0
340.36325 21.0 0
340.52209 19.0 0
341.72363 17.0 0
341.91702 23.0 0
342.13812 20.0 0
342.18875 194.0 2
342.21204 510.0 6
342.23328 127.0 1
343.17551 29.0 0
343.18936 40.0 0
343.21466 142.0 2
343.35245 20.0 0
343.95837 18.0 0
344.18442 38.0 0
344.1954 45.0 1
345.16702 17.0 0
345.19116 21.0 0
345.20984 27.0 0
345.40106 24.0 0
346.22397 44.0 1
346.24106 18.0 0
346.81122 20.0 0
347.85727 18.0 0
348.5708 25.0 0
349.21991 26.0 0
351.91727 24.0 0
352.17807 24.0 0
353.36096 38.0 0
356.09454 22.0 0
356.22766 20.0 0
357.20309 44.0 1
358.00504 46.0 1
358.31027 37.0 0
358.76758 30.0 0
358.95926 22.0 0
359.1246 29.0 0
359.9119 21.0 0
361.5065 27.0 0
364.21817 22.0 0
365.05466 24.0 0
365.12494 17.0 0
365.56223 20.0 0
366.1817 20.0 0
366.81198 17.0 0
366.86499 36.0 0
367.01984 19.0 0
368.1705 30.0 0
369.5849 22.0 0
370.19305 180.0 2
370.20761 241.0 3
370.22552 52.0 1
370.25824 27.0 0
371.21188 53.0 1
372.21127 18.0 0
372.30338 19.0 0
372.48941 33.0 0
373.09204 27.0 0
373.37924 21.0 0
374.15311 47.0 1
374.17334 23.0 0
374.21927 18.0 0
374.23755 87.0 1
374.25784 34.0 0
375.22678 58.0 1
375.26242 17.0 0
375.83072 18.0 0
376.23029 20.0 0
376.38962 40.0 0
377.55734 29.0 0
380.21756 17.0 0
384.05771 17.0 0
384.20172 25.0 0
384.21924 66.0 1
385.11679 37.0 0
386.17007 21.0 0
386.1954 51.0 1
387.1842 25.0 0
388.16962 18.0 0
388.1991 17.0 0
388.96643 23.0 0
389.24979 29.0 0
391.14758 30.0 0
392.37665 32.0 0
392.79059 24.0 0
396.27383 24.0 0
396.32562 43.0 1
397.33597 23.0 0
398.1152 17.0 0
398.71527 39.0 0
399.64343 17.0 0
400.20618 82.0 1
400.21878 33.0 0
402.20529 18.0 0
402.24789 53.0 1
402.2785 26.0 0
402.30127 37.0 0
403.23465 110.0 1
404.207 56.0 1
404.23376 19.0 0
405.15277 27.0 0
408.29062 28.0 0
413.26862 30.0 0
414.19839 50.0 1
415.15979 27.0 0
415.44104 24.0 0
415.46295 38.0 0
416.21759 33.0 0
417.15869 30.0 0
417.1759 19.0 0
419.34784 19.0 0
419.59906 17.0 0
421.45374 24.0 0
422.20459 37.0 0
422.29364 33.0 0
423.99481 17.0 0
425.6438 26.0 0
428.15527 28.0 0
430.23254 19.0 0
430.40381 29.0 0
431.22598 17.0 0
431.73904 18.0 0
431.7951 31.0 0
432.18866 26.0 0
432.2113 89.0 1
432.23022 104.0 1
433.22662 70.0 1
433.26816 34.0 0
433.63873 23.0 0
435.14456 17.0 0
437.00296 22.0 0
437.22989 33.0 0
439.0426 18.0 0
442.67612 20.0 0
446.15671 23.0 0
446.17795 27.0 0
446.23111 27.0 0
447.22162 45.0 1
448.00247 20.0 0
450.1973 33.0 0
452.22931 25.0 0
452.8732 17.0 0
453.61804 17.0 0
460.17886 19.0 0
460.20773 161.0 2
460.22467 99.0 1
460.24445 31.0 0
460.32797 26.0 0
460.71353 18.0 0
461.20764 126.0 1
461.22607 80.0 1
461.689 18.0 0
462.20142 49.0 1
462.66135 23.0 0
463.7103 17.0 0
464.17679 23.0 0
464.19821 218.0 3
464.22995 257.0 3
464.24216 846.0 10
464.26462 392.0 5
464.40692 25.0 0
465.09943 17.0 0
465.2027 30.0 0
465.2399 161.0 2
465.26843 94.0 1
465.30173 37.0 0
465.55151 24.0 0
466.19705 63.0 1
466.25021 35.0 0
467.7243 17.0 0
468.26111 21.0 0
468.27728 26.0 0
470.267 18.0 0
472.06482 39.0 0
472.18738 20.0 0
474.20728 20.0 0
474.26102 19.0 0
475.30869 23.0 0
478.24448 22.0 0
479.24426 21.0 0
479.28549 24.0 0
481.43594 24.0 0
481.48053 24.0 0
481.89343 20.0 0
487.17722 20.0 0
490.069 42.0 0
492.12515 18.0 0
492.15366 20.0 0
492.18243 51.0 1
492.19937 119.0 1
492.22601 563.0 7
492.25638 232.0 3
492.28949 17.0 0
493.1069 20.0 0
493.20703 65.0 1
493.24756 309.0 4
494.23813 39.0 0
494.25516 51.0 1
495.27234 19.0 0
496.16116 23.0 0
496.22235 146.0 2
496.25394 497.0 6
496.27469 1202.0 14
497.23303 71.0 1
497.26706 285.0 3
497.30011 206.0 2
497.80069 37.0 0
498.23782 18.0 0
498.28015 20.0 0
499.24432 24.0 0
500.58609 18.0 0
502.00046 32.0 0
506.28476 20.0 0
507.25201 24.0 0
507.47836 20.0 0
509.29227 22.0 0
509.55438 30.0 0
510.26468 43.0 1
510.86136 23.0 0
511.23691 33.0 0
511.59802 24.0 0
512.39978 22.0 0
512.49146 17.0 0
513.30811 31.0 0
516.42871 33.0 0
517.55365 30.0 0
518.63074 18.0 0
519.20856 18.0 0
524.14001 83.0 1
524.15881 50.0 1
524.18188 54.0 1
524.21368 190.0 2
524.26495 5177.0 61
524.35803 19.0 0
524.43317 57.0 1
524.54736 35.0 0
524.60168 25.0 0
524.73767 20.0 0
524.88629 27.0 0
524.90033 18.0 0
525.19037 26.0 0
525.21002 94.0 1
525.26166 1348.0 16
525.28461 850.0 10
525.34229 38.0 0
525.52527 21.0 0
525.81628 17.0 0
525.84033 23.0 0
526.22778 21.0 0
526.25543 62.0 1
526.27594 93.0 1
526.2923 69.0 1
526.36249 29.0 0
526.54395 17.0 0
527.07709 25.0 0
527.1972 52.0 1
527.26416 66.0 1
527.29535 17.0 0
527.48962 27.0 0
527.88904 18.0 0
528.41156 32.0 0
529.05212 64.0 1
530.20673 21.0 0
530.47028 27.0 0
530.80737 18.0 0
532.06854 20.0 0
535.64905 31.0 0
536.93011 28.0 0
537.98987 27.0 0
538.2052 24.0 0
538.57068 17.0 0
539.19098 25.0 0
539.64954 20.0 0
542.05719 19.0 0
542.6615 46.0 1
546.508 18.0 0
547.29956 18.0 0
547.73029 18.0 0
548.44214 24.0 0
549.57861 38.0 0
550.69904 21.0 0
550.94 20.0 0
551.91083 20.0 0
553.28558 36.0 0
553.83057 21.0 0
553.85089 29.0 0
554.16925 18.0 0
555.84497 22.0 0
556.06226 19.0 0
556.18524 91.0 1
556.20886 144.0 2
556.23767 142.0 2
556.29303 9657.0 114
556.35681 66.0 1
556.39172 86.0 1
556.61707 19.0 0
556.70721 42.0 0
556.87793 17.0 0
557.16754 21.0 0
557.19958 58.0 1
557.22748 58.0 1
557.29541 3922.0 46
557.34363 78.0 1
557.44623 18.0 0
557.68903 20.0 0
558.18524 24.0 0
558.22729 48.0 1
558.27441 108.0 1
558.30469 773.0 9
558.37946 44.0 1
558.4126 43.0 1
558.53003 20.0 0
558.56787 18.0 0
558.63629 53.0 1
558.67072 17.0 0
559.05792 20.0 0
559.08197 17.0 0
559.1416 47.0 1
559.1684 80.0 1
559.21686 63.0 1
559.26538 20.0 0
559.28607 59.0 1
559.30493 54.0 1
559.40033 18.0 0
559.82239 44.0 1
559.91455 22.0 0
560.16766 18.0 0
561.55731 17.0 0
563.16803 30.0 0
565.69263 18.0 0
566.27667 18.0 0
569.89246 18.0 0
571.74213 22.0 0
573.55286 27.0 0
573.9325 21.0 0
576.1236 31.0 0
577.01202 29.0 0
577.31366 24.0 0
581.27356 20.0 0
582.05664 20.0 0
582.13348 18.0 0
583.72186 27.0 0
584.23553 28.0 0
584.28735 1216.0 14
585.25031 92.0 1
585.28168 399.0 5
585.3161 127.0 1
585.96344 55.0 1
586.23029 26.0 0
586.27277 45.0 1
586.29749 18.0 0
586.32239 31.0 0
586.79712 17.0 0
587.51105 24.0 0
588.74365 20.0 0
591.31299 21.0 0
593.52985 20.0 0
593.63348 26.0 0
594.81415 30.0 0
595.19666 20.0 0
595.90051 24.0 0
599.61603 28.0 0
599.90729 27.0 0
600.34674 17.0 0
601.40002 48.0 1
601.72607 26.0 0
601.85443 36.0 0
602.94165 22.0 0
604.46991 21.0 0
604.66113 17.0 0
604.72656 18.0 0
606.80463 26.0 0
608.32983 17.0 0
610.07501 20.0 0
610.10767 17.0 0
610.46307 18.0 0
610.4928 18.0 0
611.40057 18.0 0
611.71594 19.0 0
613.64044 24.0 0
613.91431 17.0 0
614.13239 19.0 0
614.31744 80.0 1
614.57501 18.0 0
614.95416 17.0 0
615.09253 18.0 0
615.43719 18.0 0
615.5199 20.0 0
615.76813 57.0 1
615.86267 17.0 0
615.90155 18.0 0
615.92877 19.0 0
615.98389 20.0 0
615.99982 29.0 0
616.0733 20.0 0
616.11218 61.0 1
616.14355 71.0 1
616.18109 304.0 4
616.20929 265.0 3
616.25452 865.0 10
616.31421 84662.0 999
616.40692 532.0 6
616.47321 77.0 1
616.50214 20.0 0
//
