MassBank Record: MSBNK-RIKEN-PR300544
ACCESSION: MSBNK-RIKEN-PR300544
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-a93d3a87ce51686ab06e
PK$NUM_PEAK: 591
PK$PEAK: m/z int. rel.int.
56.04747 7.0 7
56.05286 8.0 8
58.06479 12.0 12
59.04884 7.0 7
67.05603 11.0 11
69.07021 5.0 5
71.04985 35.0 35
75.04428 30.0 30
79.05362 23.0 23
80.05109 5.0 5
81.05386 5.0 5
81.0611 6.0 6
81.06905 7.0 7
83.05389 15.0 15
84.08092 76.0 76
84.0863 18.0 18
85.06076 5.0 5
85.08932 8.0 8
86.09834 7.0 7
88.07902 9.0 9
88.6218 5.0 5
91.05457 115.0 115
92.04214 7.0 7
92.04987 54.0 54
92.06056 6.0 6
93.07077 18.0 18
95.04733 10.0 10
97.06327 11.0 11
98.06507 9.0 9
98.09972 17.0 17
101.02162 5.0 5
101.06078 37.0 37
105.06995 43.0 43
106.06557 8.0 8
107.04886 29.0 29
107.0847 11.0 11
108.0816 27.0 27
109.03401 16.0 16
109.06434 20.0 20
110.10079 8.0 8
111.03662 6.0 6
111.04343 9.0 9
111.0819 24.0 24
113.05494 10.0 10
113.0648 10.0 10
114.08985 7.0 7
115.05637 48.0 48
116.06036 8.0 8
117.07145 95.0 95
118.06252 7.0 7
118.07213 13.0 13
119.05392 6.0 6
119.08096 7.0 7
119.08787 30.0 30
120.02529 12.0 12
120.04449 1000.0 999
120.08452 8.0 8
120.11561 7.0 7
121.04825 98.0 98
121.06442 31.0 31
121.07104 15.0 15
121.09298 10.0 10
123.02971 5.0 5
123.04769 10.0 10
123.08244 27.0 27
125.06075 35.0 35
126.09223 13.0 13
127.05762 8.0 8
127.07723 6.0 6
128.062 33.0 33
128.07024 7.0 7
129.06989 230.0 230
130.06027 11.0 11
130.06828 18.0 18
130.07516 25.0 25
131.0477 9.0 9
131.07961 34.0 34
131.08829 117.0 117
131.09479 30.0 30
132.04616 24.0 24
132.0831 7.0 7
132.09268 14.0 14
133.06303 7.0 7
133.08652 7.0 7
134.10233 9.0 9
135.07887 22.0 22
135.08659 18.0 18
135.10579 7.0 7
136.11154 9.0 9
136.11794 9.0 9
137.05911 50.0 50
138.05969 9.0 9
138.0966 5.0 5
139.0367 11.0 11
139.04591 8.0 8
140.52275 6.0 6
141.03424 7.0 7
141.04645 5.0 5
141.05315 12.0 12
141.06961 74.0 74
142.07683 79.0 79
142.09177 8.0 8
143.08546 111.0 111
144.06351 5.0 5
144.08423 19.0 19
144.09274 50.0 50
145.06241 11.0 11
145.08192 9.0 9
145.08868 17.0 17
145.10098 26.0 26
146.09532 30.0 30
147.07707 22.0 22
147.08286 16.0 16
147.09528 5.0 5
147.10565 10.0 10
148.07904 15.0 15
148.10768 19.0 19
148.1221 7.0 7
149.05902 15.0 15
149.11726 7.0 7
150.06451 14.0 14
150.0975 11.0 11
150.12518 10.0 10
151.07091 7.0 7
151.07832 24.0 24
152.06308 12.0 12
152.10036 5.0 5
153.01637 7.0 7
153.05231 9.0 9
153.06477 12.0 12
153.07413 36.0 36
154.07773 31.0 31
155.03273 9.0 9
155.07983 71.0 71
155.08643 103.0 103
156.08582 20.0 20
156.09644 50.0 50
156.33426 8.0 8
157.03374 5.0 5
157.05452 7.0 7
157.0657 30.0 30
157.10272 272.0 272
158.09534 23.0 23
158.10835 29.0 29
158.73662 6.0 6
159.07358 13.0 13
159.0826 41.0 41
159.11456 58.0 58
160.0721 12.0 12
160.09128 16.0 16
160.11275 37.0 37
161.05901 15.0 15
161.09727 135.0 135
161.12584 6.0 6
162.09669 13.0 13
162.132 17.0 17
163.10912 10.0 10
165.0686 99.0 99
165.08054 7.0 7
165.09868 7.0 7
166.0591 8.0 8
166.07492 29.0 29
166.08521 8.0 8
167.00464 8.0 8
167.08582 219.0 219
167.54524 12.0 12
168.07463 15.0 15
168.08997 54.0 54
169.07773 5.0 5
169.09259 49.0 49
169.10406 87.0 87
169.17354 6.0 6
170.06906 11.0 11
170.09108 11.0 11
170.10101 7.0 7
171.0816 60.0 60
171.12091 7.0 7
172.09076 19.0 19
172.11336 42.0 42
173.0979 59.0 59
173.11285 8.0 8
173.12563 13.0 13
174.09265 15.0 15
174.1088 14.0 14
174.12856 89.0 89
175.09807 12.0 12
175.10667 6.0 6
175.11934 15.0 15
175.13156 23.0 23
175.16522 6.0 6
176.10492 7.0 7
176.12648 10.0 10
176.14433 6.0 6
177.07066 9.0 9
177.0883 11.0 11
178.07674 96.0 96
178.08357 37.0 37
178.11928 14.0 14
179.08536 220.0 220
179.10576 6.0 6
179.11946 5.0 5
180.08197 21.0 21
180.093 70.0 70
180.13431 11.0 11
181.05118 14.0 14
181.0663 15.0 15
181.08817 17.0 17
181.10217 166.0 166
182.07683 24.0 24
182.0965 34.0 34
182.11002 17.0 17
183.07375 21.0 21
183.11316 25.0 25
183.12338 7.0 7
184.08461 13.0 13
184.09267 6.0 6
184.10619 37.0 37
184.11729 26.0 26
184.67047 6.0 6
185.0948 43.0 43
185.1144 26.0 26
185.13474 6.0 6
186.09476 14.0 14
186.12657 20.0 20
187.07491 23.0 23
187.11009 62.0 62
188.10567 12.0 12
188.11522 10.0 10
188.12807 12.0 12
189.06894 10.0 10
189.09395 8.0 8
190.08023 53.0 53
190.11327 7.0 7
190.12479 25.0 25
191.08333 128.0 128
191.09787 11.0 11
192.08229 22.0 22
192.09467 90.0 90
192.13434 21.0 21
192.14163 6.0 6
193.06036 11.0 11
193.07242 5.0 5
193.09991 279.0 279
193.12688 5.0 5
194.06827 18.0 18
194.08221 18.0 18
194.10616 114.0 114
195.08228 49.0 49
195.10461 59.0 59
195.11945 65.0 65
196.08344 23.0 23
196.09598 20.0 20
196.11584 68.0 68
196.12312 18.0 18
196.13721 5.0 5
197.06133 7.0 7
197.08742 8.0 8
197.09941 62.0 62
197.11507 37.0 37
197.12508 18.0 18
198.08945 5.0 5
198.1024 9.0 9
198.11163 5.0 5
198.12666 78.0 78
198.13734 21.0 21
199.10345 6.0 6
199.11134 20.0 20
199.14983 6.0 6
200.06271 5.0 5
200.08119 7.0 7
200.10661 10.0 10
200.14053 25.0 25
200.15266 8.0 8
201.07892 6.0 6
201.09085 8.0 8
201.10136 9.0 9
202.07712 35.0 35
202.09094 6.0 6
202.12859 5.0 5
202.14624 7.0 7
202.15598 23.0 23
203.08563 178.0 178
203.10269 9.0 9
203.11345 5.0 5
203.67415 6.0 6
204.09531 310.0 310
204.11418 6.0 6
204.14389 10.0 10
205.02182 6.0 6
205.07938 11.0 11
205.09338 60.0 60
205.10562 89.0 89
205.15216 6.0 6
206.07208 15.0 15
206.09657 21.0 21
206.10876 66.0 66
207.08177 36.0 36
207.11234 128.0 128
207.78607 7.0 7
208.07913 23.0 23
208.09163 17.0 17
208.10529 9.0 9
208.11781 27.0 27
208.1302 8.0 8
209.08751 11.0 11
209.09964 42.0 42
209.12454 46.0 46
209.13704 58.0 58
210.06165 6.0 6
210.09268 14.0 14
210.11223 38.0 38
210.12027 71.0 71
210.13449 71.0 71
210.14824 5.0 5
211.06886 8.0 8
211.08488 7.0 7
211.10365 75.0 75
211.12979 53.0 53
211.14333 16.0 16
211.30899 6.0 6
212.10333 19.0 19
212.14536 173.0 173
212.16504 5.0 5
213.08659 9.0 9
213.09471 20.0 20
213.11606 10.0 10
213.12909 11.0 11
213.14821 91.0 91
214.09427 6.0 6
214.13197 10.0 10
214.15215 13.0 13
215.08347 8.0 8
215.14058 6.0 6
216.08859 5.0 5
217.10208 68.0 68
217.15042 5.0 5
218.1087 22.0 22
218.14931 11.0 11
219.07726 27.0 27
219.10188 31.0 31
219.11871 261.0 261
220.0826 36.0 36
220.09573 18.0 18
220.12209 98.0 98
221.09659 100.0 100
221.11998 21.0 21
221.13719 63.0 63
222.07149 8.0 8
222.08701 18.0 18
222.10556 51.0 51
222.12781 57.0 57
223.07916 5.0 5
223.0988 13.0 13
223.11559 57.0 57
223.13602 19.0 19
223.16656 5.0 5
224.08102 7.0 7
224.10805 21.0 21
224.12215 8.0 8
224.1342 6.0 6
224.14886 32.0 32
225.09187 16.0 16
225.11407 16.0 16
225.13087 47.0 47
225.14638 26.0 26
226.1198 15.0 15
226.13039 6.0 6
227.03891 7.0 7
227.0956 13.0 13
227.10968 14.0 14
227.11914 7.0 7
227.13286 18.0 18
228.08655 19.0 19
228.10036 18.0 18
229.1066 36.0 36
229.12328 13.0 13
230.0786 5.0 5
230.09259 6.0 6
230.10677 14.0 14
230.12086 6.0 6
230.15448 15.0 15
231.08351 23.0 23
231.10695 11.0 11
231.12004 30.0 30
232.09541 46.0 46
232.11739 17.0 17
233.09549 28.0 28
233.1133 16.0 16
233.12094 15.0 15
234.10229 13.0 13
234.12582 30.0 30
234.14279 14.0 14
235.09909 8.0 8
235.11127 29.0 29
235.1218 14.0 14
235.1382 11.0 11
235.14806 18.0 18
236.11333 9.0 9
236.12534 18.0 18
236.14458 60.0 60
237.12578 84.0 84
237.14555 55.0 55
237.15648 21.0 21
238.10359 6.0 6
238.11856 22.0 22
238.13689 13.0 13
238.14992 10.0 10
238.16258 46.0 46
239.10652 8.0 8
239.12759 17.0 17
239.14886 12.0 12
240.11012 12.0 12
240.13448 11.0 11
240.14479 9.0 9
241.13263 6.0 6
241.14671 8.0 8
242.15527 29.0 29
244.11131 12.0 12
245.11723 16.0 16
245.1282 9.0 9
246.10051 17.0 17
246.11176 13.0 13
246.12598 22.0 22
246.13847 9.0 9
247.09529 20.0 20
247.10899 72.0 72
247.14296 10.0 10
248.10126 27.0 27
248.12154 30.0 30
248.14326 155.0 155
249.1263 29.0 29
249.14223 14.0 14
249.15492 30.0 30
250.09645 13.0 13
250.13354 12.0 12
250.15881 29.0 29
251.12277 7.0 7
251.13741 29.0 29
251.14969 65.0 65
251.15811 29.0 29
251.84172 6.0 6
252.11191 13.0 13
252.12793 19.0 19
252.14423 24.0 24
252.15726 6.0 6
252.17992 8.0 8
253.11601 17.0 17
253.12698 11.0 11
253.134 7.0 7
253.14757 8.0 8
253.16231 8.0 8
254.1337 5.0 5
254.15753 17.0 17
255.17842 8.0 8
257.13028 6.0 6
259.12091 14.0 14
259.13293 18.0 18
259.14444 17.0 17
260.13205 7.0 7
260.14343 8.0 8
260.16052 18.0 18
261.13022 31.0 31
261.15125 16.0 16
261.16617 7.0 7
262.11191 7.0 7
262.1217 8.0 8
262.13644 20.0 20
262.1557 12.0 12
262.16296 24.0 24
263.12692 14.0 14
263.14981 22.0 22
264.11209 9.0 9
264.12323 9.0 9
264.13382 7.0 7
264.17401 42.0 42
264.20407 8.0 8
265.11108 11.0 11
265.12067 13.0 13
265.13504 14.0 14
265.15961 20.0 20
265.18365 13.0 13
266.1507 13.0 13
266.16187 12.0 12
266.37814 8.0 8
267.14636 18.0 18
267.15643 6.0 6
268.13232 6.0 6
268.16745 22.0 22
269.13892 10.0 10
269.15475 29.0 29
269.16504 15.0 15
270.13684 18.0 18
270.15848 11.0 11
270.1825 27.0 27
271.1514 9.0 9
272.15298 28.0 28
272.17908 6.0 6
272.1915 6.0 6
274.12973 6.0 6
274.17261 8.0 8
275.13699 10.0 10
275.17044 13.0 13
276.14499 7.0 7
277.14417 8.0 8
277.15799 8.0 8
278.1557 11.0 11
279.10889 7.0 7
279.14426 27.0 27
280.11276 9.0 9
280.1413 36.0 36
280.1709 46.0 46
281.13916 9.0 9
281.14819 7.0 7
281.16678 14.0 14
282.14206 9.0 9
282.1864 11.0 11
290.18378 11.0 11
291.15384 12.0 12
292.14401 8.0 8
292.16534 61.0 61
292.17856 25.0 25
293.12881 7.0 7
293.15988 14.0 14
293.17709 9.0 9
293.33633 5.0 5
294.12741 7.0 7
294.15555 23.0 23
295.16006 11.0 11
296.15451 15.0 15
296.16974 15.0 15
296.17862 22.0 22
296.19711 14.0 14
296.21295 9.0 9
297.15326 11.0 11
297.19849 6.0 6
298.18042 26.0 26
299.18774 21.0 21
300.15533 9.0 9
306.17014 14.0 14
306.19754 10.0 10
307.18008 9.0 9
307.20306 6.0 6
308.15155 17.0 17
308.1629 17.0 17
308.20914 10.0 10
310.17667 14.0 14
310.1922 9.0 9
312.13895 6.0 6
312.16565 8.0 8
312.2135 9.0 9
314.21426 11.0 11
315.1647 6.0 6
315.2059 8.0 8
322.16476 11.0 11
324.19144 69.0 69
324.20355 77.0 77
324.22379 5.0 5
325.19739 45.0 45
325.22269 6.0 6
326.20816 6.0 6
326.22369 7.0 7
327.17761 6.0 6
327.19644 7.0 7
328.19275 16.0 16
330.21078 7.0 7
330.42682 5.0 5
338.2066 11.0 11
338.21933 9.0 9
342.20178 31.0 31
343.21902 7.0 7
345.19302 5.0 5
356.20029 7.0 7
356.2243 65.0 65
357.22577 22.0 22
357.23923 8.0 8
358.21951 11.0 11
361.22794 6.0 6
374.21115 9.0 9
374.23859 53.0 53
387.94623 8.0 8
388.23779 29.0 29
388.26779 11.0 11
389.26221 11.0 11
406.25897 7.0 7
424.26617 11.0 11
425.28513 5.0 5
462.24448 8.0 8
467.51422 5.0 5
494.28952 9.0 9
543.29034 8.0 8
543.32172 10.0 10
//
