MassBank Record: MSBNK-RIKEN-PR300525
ACCESSION: MSBNK-RIKEN-PR300525
RECORD_TITLE: Puberanidine; 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$NAME: Puberanidine
CH$COMPOUND_CLASS: Lappaconitine-type diterpenoid alkaloids
CH$FORMULA: C30H42N2O7
CH$EXACT_MASS: 542.673
CH$SMILES: CCN1C[C@@]2(CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)C(C[C@H]23)C14)OC(=O)C1=CC=CC=C1N
CH$IUPAC: InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23+,24?,25+,27-,28+,29?,30+/m1/s1
CH$LINK: INCHIKEY
VSUODASNSRJNCP-WGVBKJPXSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.951167
AC$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$FOCUSED_ION: PRECURSOR_M/Z 543.3064782
PK$SPLASH: splash10-00di-0970000000-43154456554a815168c0
PK$NUM_PEAK: 562
PK$PEAK: m/z int. rel.int.
58.06163 7.0 7
71.05034 37.0 37
71.05919 5.0 5
72.08395 7.0 7
73.2037 6.0 6
75.04044 6.0 6
75.04673 26.0 26
77.04118 11.0 11
79.05418 31.0 31
79.06545 5.0 5
81.03315 8.0 8
84.08083 49.0 49
85.02393 6.0 6
85.06938 14.0 14
86.05649 5.0 5
87.04092 12.0 12
88.0783 45.0 45
91.05578 35.0 35
92.05107 19.0 19
92.0579 7.0 7
93.05312 9.0 9
93.07106 28.0 28
93.07523 10.0 10
94.06777 9.0 9
95.04988 11.0 11
96.0834 7.0 7
97.06557 8.0 8
98.10002 9.0 9
99.04779 7.0 7
101.06316 29.0 29
103.048 6.0 6
105.04786 6.0 6
105.07059 46.0 46
107.08571 6.0 6
108.08248 14.0 14
109.02991 32.0 32
109.05796 14.0 14
109.06598 14.0 14
110.09546 9.0 9
111.04491 7.0 7
111.97977 6.0 6
112.07631 6.0 6
113.05033 6.0 6
113.06169 24.0 24
114.09124 7.0 7
115.05471 22.0 22
116.06302 9.0 9
117.07185 37.0 37
118.07597 9.0 9
119.0505 10.0 10
119.08669 7.0 7
119.0924 6.0 6
120.01646 6.0 6
120.04528 1000.0 999
121.04936 80.0 80
121.06729 19.0 19
121.07218 7.0 7
121.09216 8.0 8
122.0536 6.0 6
122.06421 6.0 6
123.0433 17.0 17
123.05068 7.0 7
123.08122 13.0 13
123.08924 5.0 5
124.03084 5.0 5
124.0731 7.0 7
124.11641 6.0 6
125.05304 25.0 25
125.06356 13.0 13
127.05551 19.0 19
127.07482 8.0 8
128.04817 6.0 6
128.0623 42.0 42
129.07018 170.0 170
129.0788 30.0 30
130.06624 7.0 7
130.07472 33.0 33
131.07722 26.0 26
131.08768 107.0 107
132.04506 10.0 10
132.08818 21.0 21
133.0594 6.0 6
133.07095 11.0 11
133.10324 25.0 25
134.09056 12.0 12
134.09824 12.0 12
135.07626 10.0 10
135.08205 7.0 7
136.05536 8.0 8
137.05046 5.0 5
137.06047 44.0 44
137.07033 7.0 7
138.06444 9.0 9
138.09482 8.0 8
141.05289 9.0 9
141.06776 40.0 40
142.06767 8.0 8
142.07758 48.0 48
143.06985 15.0 15
143.08615 83.0 83
144.07564 15.0 15
144.09042 27.0 27
145.06543 22.0 22
145.09 40.0 40
145.10274 16.0 16
146.10034 43.0 43
147.07291 11.0 11
147.08481 10.0 10
147.10127 10.0 10
148.10263 8.0 8
148.11269 20.0 20
149.06186 8.0 8
149.08751 11.0 11
149.12273 8.0 8
150.08936 7.0 7
152.08371 6.0 6
152.36403 5.0 5
153.05954 8.0 8
153.07185 38.0 38
153.98033 5.0 5
154.05287 6.0 6
154.07805 49.0 49
155.06346 5.0 5
155.08559 189.0 189
156.05142 9.0 9
156.09041 29.0 29
157.10229 200.0 200
157.3752 8.0 8
158.07045 9.0 9
158.08797 13.0 13
158.09906 34.0 34
158.11212 14.0 14
159.07079 9.0 9
159.08382 26.0 26
159.09761 12.0 12
159.10936 8.0 8
159.12035 43.0 43
160.08931 18.0 18
160.11247 25.0 25
161.0618 24.0 24
161.09508 124.0 124
162.10399 6.0 6
165.06648 59.0 59
165.07718 30.0 30
166.0632 6.0 6
166.07208 24.0 24
166.08028 19.0 19
167.05652 6.0 6
167.06929 8.0 8
167.08531 192.0 192
168.08238 21.0 21
168.0907 33.0 33
168.0988 28.0 28
169.07503 22.0 22
169.09361 14.0 14
169.10356 69.0 69
169.86871 6.0 6
170.09601 17.0 17
170.10606 6.0 6
171.08278 49.0 49
171.09764 6.0 6
171.10612 6.0 6
171.11884 11.0 11
172.07414 9.0 9
172.10843 36.0 36
172.11951 17.0 17
173.09377 29.0 29
173.12398 35.0 35
174.0901 12.0 12
174.10535 16.0 16
174.12608 72.0 72
175.07234 10.0 10
175.0818 6.0 6
175.11639 5.0 5
175.13148 15.0 15
176.04889 6.0 6
176.11078 6.0 6
176.13728 10.0 10
176.15143 5.0 5
177.60976 6.0 6
178.07034 36.0 36
178.07889 77.0 77
179.08376 243.0 243
179.10919 5.0 5
180.09129 86.0 86
181.09348 67.0 67
181.10503 143.0 143
182.07056 7.0 7
182.09857 51.0 51
182.92964 6.0 6
183.07098 18.0 18
183.0827 18.0 18
183.10579 51.0 51
183.11948 28.0 28
184.08383 13.0 13
184.11089 18.0 18
184.11888 32.0 32
185.05942 6.0 6
185.09007 19.0 19
185.10164 27.0 27
185.11646 22.0 22
185.12636 8.0 8
186.09601 15.0 15
186.10826 12.0 12
186.12224 15.0 15
187.07716 13.0 13
187.10947 30.0 30
187.12141 19.0 19
187.13142 6.0 6
188.13469 14.0 14
188.1494 10.0 10
189.07039 22.0 22
189.08636 9.0 9
190.069 8.0 8
191.06329 10.0 10
191.08182 97.0 97
191.09575 18.0 18
192.0537 5.0 5
192.093 110.0 110
192.14049 14.0 14
193.07336 17.0 17
193.09326 47.0 47
193.1041 217.0 217
194.06653 14.0 14
194.07701 5.0 5
194.10614 78.0 78
194.11913 14.0 14
195.08266 90.0 90
195.10263 37.0 37
195.11534 145.0 145
195.13454 7.0 7
196.08109 20.0 20
196.10463 33.0 33
196.1169 39.0 39
196.12401 11.0 11
197.09853 41.0 41
197.1106 14.0 14
197.11974 18.0 18
197.12949 20.0 20
197.13986 22.0 22
197.40385 5.0 5
198.10266 24.0 24
198.13055 87.0 87
199.11557 37.0 37
199.13205 9.0 9
199.14401 6.0 6
200.08362 6.0 6
200.10181 8.0 8
200.11734 6.0 6
200.14552 36.0 36
201.09302 13.0 13
201.11823 14.0 14
201.15079 11.0 11
202.07907 29.0 29
202.08852 8.0 8
202.10027 6.0 6
202.12479 14.0 14
202.15536 19.0 19
202.16725 11.0 11
203.08565 183.0 183
204.09399 255.0 255
204.1183 7.0 7
205.06084 8.0 8
205.08746 27.0 27
205.10091 166.0 166
206.06612 9.0 9
206.08272 7.0 7
206.09633 12.0 12
206.10751 49.0 49
206.12274 19.0 19
206.15639 12.0 12
207.07814 18.0 18
207.09291 11.0 11
207.10266 16.0 16
207.1178 82.0 82
207.82196 6.0 6
208.08342 35.0 35
208.11092 43.0 43
208.12157 18.0 18
209.08455 18.0 18
209.09781 50.0 50
209.11313 40.0 40
209.12405 62.0 62
209.13531 50.0 50
210.09122 8.0 8
210.10414 36.0 36
210.13174 153.0 153
210.3616 7.0 7
211.11098 57.0 57
211.13884 32.0 32
211.15601 6.0 6
211.99022 6.0 6
212.08209 6.0 6
212.09076 7.0 7
212.10886 15.0 15
212.13904 143.0 143
212.14912 75.0 75
213.09239 7.0 7
213.11151 11.0 11
213.13599 37.0 37
213.15503 48.0 48
214.14827 11.0 11
214.15997 7.0 7
215.07753 5.0 5
215.09171 19.0 19
216.08995 14.0 14
216.09848 24.0 24
217.09938 34.0 34
218.09869 14.0 14
218.11223 19.0 19
218.12144 8.0 8
219.07579 21.0 21
219.08621 13.0 13
219.11761 294.0 294
220.09096 14.0 14
220.11046 31.0 31
220.1207 33.0 33
221.08302 20.0 20
221.09874 48.0 48
221.1102 35.0 35
221.13043 56.0 56
222.08171 8.0 8
222.10039 26.0 26
222.1152 22.0 22
222.13181 43.0 43
222.1463 12.0 12
223.07753 11.0 11
223.09044 8.0 8
223.11348 103.0 103
223.13815 33.0 33
224.10852 10.0 10
224.12305 28.0 28
224.14447 32.0 32
225.0943 18.0 18
225.12428 43.0 43
226.12341 10.0 10
226.13649 19.0 19
227.10754 23.0 23
227.11545 11.0 11
227.14339 18.0 18
227.17226 7.0 7
228.08228 11.0 11
228.09154 13.0 13
228.13805 13.0 13
229.0927 18.0 18
229.10231 43.0 43
229.11937 8.0 8
229.13184 8.0 8
230.11281 18.0 18
230.12421 8.0 8
231.07466 19.0 19
231.09618 14.0 14
231.11133 8.0 8
231.12524 18.0 18
232.07503 9.0 9
232.09492 21.0 21
232.11623 21.0 21
233.09615 17.0 17
233.11864 27.0 27
233.13318 10.0 10
234.09036 9.0 9
234.10596 12.0 12
234.12057 16.0 16
234.13339 6.0 6
235.08003 8.0 8
235.08937 8.0 8
235.101 9.0 9
235.12222 45.0 45
235.15254 5.0 5
236.1131 10.0 10
236.12119 32.0 32
236.13499 16.0 16
236.14694 48.0 48
237.08876 7.0 7
237.12437 33.0 33
237.13599 29.0 29
237.14986 31.0 31
237.15883 9.0 9
238.11655 8.0 8
238.12988 14.0 14
238.14427 16.0 16
238.16446 23.0 23
239.09816 14.0 14
239.12036 8.0 8
239.14021 28.0 28
240.11911 8.0 8
240.14287 23.0 23
240.66153 9.0 9
241.12247 6.0 6
242.10652 6.0 6
242.12425 5.0 5
242.15237 25.0 25
244.08733 6.0 6
244.14206 7.0 7
245.12892 9.0 9
246.09453 16.0 16
246.10954 32.0 32
246.12781 7.0 7
247.09384 6.0 6
247.11006 53.0 53
247.11713 30.0 30
247.13911 6.0 6
247.15639 5.0 5
248.09578 12.0 12
248.10985 12.0 12
248.12372 19.0 19
248.14055 52.0 52
249.08389 9.0 9
249.10922 12.0 12
249.12483 8.0 8
249.14589 28.0 28
249.16913 7.0 7
250.12849 19.0 19
250.15445 27.0 27
250.16795 9.0 9
251.11755 28.0 28
251.1368 17.0 17
251.14885 67.0 67
252.13376 6.0 6
252.15048 21.0 21
252.17169 7.0 7
253.12814 8.0 8
253.13925 23.0 23
253.15274 14.0 14
253.18141 7.0 7
254.12103 7.0 7
254.15413 17.0 17
255.15289 10.0 10
255.16904 6.0 6
257.12097 6.0 6
258.1553 5.0 5
259.13223 18.0 18
259.14313 18.0 18
260.13672 7.0 7
260.15454 6.0 6
261.13345 32.0 32
261.14651 9.0 9
262.1344 34.0 34
262.15768 23.0 23
262.16888 7.0 7
263.08664 7.0 7
263.12656 22.0 22
263.14468 11.0 11
264.10333 6.0 6
264.11401 12.0 12
264.12579 29.0 29
264.14691 7.0 7
264.16989 35.0 35
264.18301 27.0 27
265.11285 6.0 6
265.12518 25.0 25
265.14566 9.0 9
265.15997 7.0 7
265.1825 24.0 24
266.14075 16.0 16
266.15863 21.0 21
266.20346 6.0 6
267.12317 6.0 6
267.15976 6.0 6
268.16669 14.0 14
268.17505 6.0 6
269.17633 8.0 8
270.1301 15.0 15
272.13333 10.0 10
273.14902 17.0 17
274.15793 21.0 21
274.16922 7.0 7
275.17316 14.0 14
277.12698 7.0 7
277.1405 8.0 8
277.1568 8.0 8
278.12726 9.0 9
278.16089 9.0 9
278.17474 10.0 10
279.14767 52.0 52
279.16858 7.0 7
280.14587 30.0 30
280.15945 14.0 14
280.17419 19.0 19
280.18442 8.0 8
281.12997 15.0 15
281.17282 21.0 21
282.13724 7.0 7
282.15701 10.0 10
282.18954 11.0 11
283.17166 7.0 7
284.17572 7.0 7
285.06415 8.0 8
291.13681 6.0 6
291.16476 18.0 18
292.17267 120.0 120
293.1582 14.0 14
293.17319 14.0 14
294.14304 12.0 12
294.18567 6.0 6
294.20142 6.0 6
295.15433 7.0 7
295.16556 10.0 10
295.18552 12.0 12
296.15323 23.0 23
296.16705 12.0 12
296.20038 32.0 32
296.21542 16.0 16
297.14871 8.0 8
297.16 9.0 9
297.17932 7.0 7
298.15344 11.0 11
298.18057 40.0 40
298.19064 12.0 12
306.18433 9.0 9
309.18265 7.0 7
309.19934 7.0 7
310.13376 8.0 8
310.1828 10.0 10
310.20181 6.0 6
311.16019 9.0 9
311.17554 11.0 11
312.1665 8.0 8
312.18814 6.0 6
312.2019 5.0 5
316.17316 7.0 7
316.19482 12.0 12
316.67557 6.0 6
321.24347 6.0 6
323.18213 6.0 6
324.19333 118.0 118
324.20966 29.0 29
324.28882 5.0 5
325.16687 6.0 6
325.18671 24.0 24
325.20236 10.0 10
325.21335 8.0 8
326.18997 19.0 19
328.19583 12.0 12
330.20816 6.0 6
338.21494 13.0 13
342.20764 24.0 24
346.20187 7.0 7
346.22351 7.0 7
356.22333 96.0 96
357.22906 16.0 16
357.24832 7.0 7
360.21817 10.0 10
360.25 5.0 5
361.21332 5.0 5
370.2388 5.0 5
374.20892 6.0 6
374.22769 29.0 29
388.22424 8.0 8
388.25198 35.0 35
388.27344 7.0 7
389.2666 8.0 8
392.24466 11.0 11
406.25641 17.0 17
407.26016 6.0 6
424.27219 17.0 17
425.11237 6.0 6
451.72311 5.0 5
493.25504 19.0 19
493.28445 8.0 8
525.28528 5.0 5
543.30341 12.0 12
//
