MassBank Record: MSBNK-RIKEN-PR300523
ACCESSION: MSBNK-RIKEN-PR300523
RECORD_TITLE: Isotalatizidine; 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$NAME: Isotalatizidine
CH$COMPOUND_CLASS: Aconitane-type diterpenoid alkaloids
CH$FORMULA: C23H37NO5
CH$EXACT_MASS: 407.551
CH$SMILES: CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34C5C[C@H]6C(O)C5[C@](O)(C[C@@H]6OC)C(CC23)C14
CH$IUPAC: InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23-/m1/s1
CH$LINK: INCHIKEY
RBSZCNOWHDHRFZ-CFIIAAHPSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.906267
AC$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$FOCUSED_ION: PRECURSOR_M/Z 408.2744497
PK$SPLASH: splash10-052g-1920000000-127ea79f28074c0c41c6
PK$NUM_PEAK: 720
PK$PEAK: m/z int. rel.int.
55.05577 14.0 14
56.04773 28.0 28
56.05252 30.0 30
57.05645 18.0 18
58.06411 116.0 116
58.0674 314.0 314
58.07337 21.0 21
59.04979 31.0 31
59.06174 11.0 11
59.73954 21.0 21
61.02765 58.0 58
61.03166 49.0 49
65.03297 13.0 13
65.03826 13.0 13
67.04888 42.0 42
67.05755 21.0 21
67.61906 11.0 11
67.83293 13.0 13
67.85535 11.0 11
69.07214 15.0 15
70.06085 21.0 21
70.07217 16.0 16
71.01544 41.0 41
71.05035 265.0 265
72.08104 292.0 292
73.08789 22.0 22
73.77867 11.0 11
74.05795 18.0 18
77.03771 130.0 130
79.05421 341.0 341
79.06604 17.0 17
80.03389 16.0 16
80.05094 78.0 78
80.06065 48.0 48
81.0237 13.0 13
81.0685 144.0 144
82.0739 13.0 13
82.29451 11.0 11
82.34006 13.0 13
82.41722 11.0 11
83.04668 17.0 17
83.05589 14.0 14
83.07059 16.0 16
84.08002 93.0 93
84.08453 68.0 68
84.29759 21.0 21
84.67625 13.0 13
85.03004 21.0 21
85.06404 75.0 75
85.08942 15.0 15
85.09875 14.0 14
86.03179 23.0 23
86.05443 25.0 25
86.09071 12.0 12
88.34946 14.0 14
89.8386 27.0 27
91.04063 14.0 14
91.05502 662.0 661
92.05947 29.0 29
92.29992 13.0 13
93.03551 32.0 32
93.07163 253.0 253
93.8462 14.0 14
94.06105 33.0 33
94.07 107.0 107
94.08047 21.0 21
94.89812 11.0 11
95.0518 102.0 102
95.07157 36.0 36
95.08655 52.0 52
96.0498 12.0 12
96.08173 141.0 141
97.06668 63.0 63
97.08974 14.0 14
98.03487 28.0 28
98.09653 1000.0 999
99.09766 61.0 61
99.10405 39.0 39
99.52992 12.0 12
100.00407 11.0 11
100.06981 13.0 13
100.15551 13.0 13
101.06067 15.0 15
102.09145 231.0 231
102.09886 33.0 33
103.04181 27.0 27
103.05582 64.0 64
104.0384 13.0 13
104.05984 11.0 11
104.06566 15.0 15
104.2974 12.0 12
105.06046 67.0 67
105.07065 704.0 703
105.08275 23.0 23
105.4724 13.0 13
106.06634 19.0 19
106.12527 20.0 20
106.72055 20.0 20
107.03636 11.0 11
107.04641 74.0 74
107.05557 66.0 66
107.07392 15.0 15
107.08585 154.0 154
107.48623 15.0 15
108.06494 21.0 21
108.08095 985.0 984
109.06411 134.0 134
109.08337 76.0 76
109.08768 28.0 28
109.10767 11.0 11
109.62083 15.0 15
110.09389 78.0 78
110.09873 92.0 92
110.10615 21.0 21
111.04641 24.0 24
111.07957 71.0 71
112.07734 12.0 12
112.10773 22.0 22
113.06181 15.0 15
113.0695 18.0 18
114.30645 12.0 12
115.02966 12.0 12
115.05447 191.0 191
116.06129 57.0 57
116.06947 21.0 21
116.11649 13.0 13
117.07121 481.0 481
118.07396 33.0 33
118.08195 11.0 11
119.04919 124.0 124
119.06968 16.0 16
119.08665 110.0 110
120.08997 14.0 14
120.69395 14.0 14
121.0302 13.0 13
121.06212 49.0 49
121.06823 92.0 92
121.08877 62.0 62
121.09679 17.0 17
122.06848 41.0 41
122.09437 209.0 209
122.102 126.0 126
123.04016 171.0 171
123.05405 11.0 11
123.07682 55.0 55
123.09744 29.0 29
123.10958 20.0 20
123.11697 15.0 15
123.27035 12.0 12
123.3204 13.0 13
123.74106 15.0 15
124.00063 11.0 11
124.10796 153.0 153
124.11424 486.0 486
124.39729 14.0 14
125.05573 35.0 35
125.06696 15.0 15
125.099 14.0 14
125.12314 48.0 48
126.0642 16.0 16
127.05403 49.0 49
127.06117 11.0 11
127.07259 18.0 18
128.05075 13.0 13
128.06104 261.0 261
128.10684 94.0 94
129.04073 16.0 16
129.05362 56.0 56
129.06946 586.0 585
129.0898 26.0 26
129.11125 16.0 16
129.68559 12.0 12
130.06219 13.0 13
130.07976 138.0 138
130.13264 17.0 17
131.04631 39.0 39
131.08456 532.0 531
131.09277 114.0 114
132.05199 16.0 16
132.08569 53.0 53
132.09595 120.0 120
132.12964 11.0 11
133.05331 25.0 25
133.0614 34.0 34
133.0677 47.0 47
133.0923 57.0 57
133.09923 73.0 73
133.11113 28.0 28
134.09561 38.0 38
135.03503 13.0 13
135.08391 13.0 13
135.09865 18.0 18
135.11717 19.0 19
136.04646 11.0 11
136.07867 15.0 15
136.11121 47.0 47
136.11739 98.0 98
137.05873 163.0 163
137.09595 47.0 47
138.061 13.0 13
138.08786 14.0 14
139.07489 28.0 28
139.09676 14.0 14
139.10295 23.0 23
140.10667 42.0 42
141.0564 18.0 18
141.07048 614.0 613
141.11195 14.0 14
141.11867 14.0 14
142.05658 11.0 11
142.07333 179.0 179
142.08017 158.0 158
142.09036 25.0 25
142.12766 34.0 34
143.05611 25.0 25
143.06488 60.0 60
143.0869 644.0 643
143.10269 33.0 33
144.06642 23.0 23
144.09367 105.0 105
144.5304 12.0 12
145.02089 19.0 19
145.05493 17.0 17
145.06833 63.0 63
145.09932 464.0 464
146.08868 41.0 41
146.10495 51.0 51
147.07651 154.0 154
147.08546 31.0 31
147.10216 71.0 71
147.10985 54.0 54
147.12022 16.0 16
148.06734 17.0 17
148.08244 48.0 48
148.1105 184.0 184
149.06746 24.0 24
149.09688 32.0 32
149.12204 32.0 32
150.10606 11.0 11
150.1272 23.0 23
150.13605 53.0 53
151.07011 13.0 13
151.08258 16.0 16
152.04642 15.0 15
152.06271 74.0 74
152.10121 18.0 18
152.11339 98.0 98
153.05087 16.0 16
153.06873 304.0 304
154.05254 15.0 15
154.06531 23.0 23
154.07744 158.0 158
154.10857 16.0 16
154.12216 315.0 315
155.04002 18.0 18
155.06935 23.0 23
155.0802 217.0 217
155.08597 464.0 464
155.12555 30.0 30
155.74826 19.0 19
156.09174 253.0 253
156.92282 13.0 13
157.06458 19.0 19
157.10094 294.0 294
157.11058 50.0 50
157.14104 24.0 24
157.93488 13.0 13
158.07214 18.0 18
158.08005 15.0 15
158.08638 13.0 13
158.10596 19.0 19
158.11345 13.0 13
159.07999 75.0 75
159.11488 220.0 220
160.11299 133.0 133
161.06421 24.0 24
161.08746 11.0 11
161.10039 50.0 50
161.11369 93.0 93
161.12428 39.0 39
161.56813 12.0 12
162.09895 19.0 19
162.11496 18.0 18
162.12263 29.0 29
162.13147 61.0 61
163.07753 41.0 41
163.10136 57.0 57
163.11479 44.0 44
163.58525 13.0 13
164.06822 13.0 13
164.08533 17.0 17
164.10982 40.0 40
165.06975 380.0 380
165.12227 11.0 11
165.59047 23.0 23
165.65219 16.0 16
166.06369 35.0 35
166.07655 305.0 305
167.08582 482.0 482
168.05003 18.0 18
168.07053 11.0 11
168.09167 355.0 355
168.13893 11.0 11
168.5638 13.0 13
169.05605 13.0 13
169.0807 18.0 18
169.09683 156.0 156
169.10263 310.0 310
170.07535 41.0 41
170.0945 11.0 11
170.10464 58.0 58
170.78574 11.0 11
171.07033 13.0 13
171.08298 93.0 93
171.09767 30.0 30
171.11745 304.0 304
171.13358 33.0 33
171.69014 16.0 16
172.09039 21.0 21
172.10497 41.0 41
172.11517 59.0 59
172.12773 15.0 15
173.03601 16.0 16
173.05243 13.0 13
173.09743 29.0 29
173.11147 29.0 29
173.11894 33.0 33
173.12805 53.0 53
174.09235 19.0 19
174.11043 13.0 13
174.12215 39.0 39
174.13326 53.0 53
174.14713 18.0 18
175.1138 26.0 26
175.13834 61.0 61
176.14279 209.0 209
176.73196 11.0 11
177.06337 13.0 13
177.09027 12.0 12
177.15073 24.0 24
177.4774 11.0 11
178.05923 61.0 61
178.07358 131.0 131
178.08162 104.0 104
178.12225 61.0 61
178.17397 13.0 13
179.08353 380.0 380
179.09485 88.0 88
179.12524 21.0 21
179.1333 15.0 15
180.09184 353.0 353
180.09865 135.0 135
180.82948 28.0 28
181.02647 15.0 15
181.05525 14.0 14
181.07672 13.0 13
181.10185 438.0 438
181.11758 49.0 49
182.06714 11.0 11
182.08876 14.0 14
182.1041 172.0 172
182.11807 59.0 59
183.07091 14.0 14
183.07834 43.0 43
183.09097 13.0 13
183.10092 41.0 41
183.11754 405.0 405
184.08034 27.0 27
184.08768 72.0 72
184.09392 21.0 21
184.12544 30.0 30
184.13831 18.0 18
185.08925 58.0 58
185.09894 54.0 54
185.11688 26.0 26
186.05377 17.0 17
186.11221 24.0 24
186.12627 46.0 46
186.40945 16.0 16
186.88895 13.0 13
187.06807 11.0 11
187.10258 41.0 41
187.11089 34.0 34
187.13606 58.0 58
187.72383 12.0 12
188.13368 42.0 42
188.14346 97.0 97
188.15321 28.0 28
189.09865 13.0 13
189.10841 17.0 17
189.13109 18.0 18
189.14005 23.0 23
189.15321 56.0 56
190.07751 31.0 31
190.11151 17.0 17
190.11971 48.0 48
190.14708 16.0 16
190.15677 43.0 43
190.16527 14.0 14
190.85074 29.0 29
191.06264 11.0 11
191.08395 218.0 218
191.10915 31.0 31
191.12846 14.0 14
191.17117 11.0 11
192.06532 24.0 24
192.09178 372.0 372
192.10347 76.0 76
192.12357 11.0 11
192.13829 36.0 36
193.09306 107.0 107
193.10316 282.0 282
193.11707 19.0 19
193.86548 18.0 18
194.07753 16.0 16
194.10515 128.0 128
194.15816 11.0 11
195.08423 59.0 59
195.11575 459.0 459
195.13515 13.0 13
195.15247 17.0 17
195.16373 12.0 12
195.30597 11.0 11
195.63348 18.0 18
196.07768 32.0 32
196.09474 51.0 51
196.11488 45.0 45
196.12418 33.0 33
197.10213 23.0 23
197.13104 218.0 218
198.08757 26.0 26
198.13287 119.0 119
199.11064 69.0 69
199.14627 33.0 33
200.12949 14.0 14
200.14636 70.0 70
201.08371 16.0 16
201.13039 13.0 13
201.15231 24.0 24
201.22176 11.0 11
201.34665 11.0 11
202.07596 18.0 18
202.08894 21.0 21
202.11806 18.0 18
202.13643 13.0 13
202.15923 47.0 47
203.08376 291.0 291
203.11104 16.0 16
203.13216 21.0 21
203.14799 17.0 17
203.17004 18.0 18
204.09349 197.0 197
204.12543 11.0 11
204.15817 18.0 18
205.10338 143.0 143
206.10246 52.0 52
206.11279 48.0 48
206.15717 35.0 35
207.08063 44.0 44
207.11627 261.0 261
208.08302 16.0 16
208.11412 37.0 37
208.1245 66.0 66
209.01991 30.0 30
209.09749 55.0 55
209.11108 61.0 61
209.13521 185.0 185
210.133 51.0 51
210.1425 46.0 46
210.15163 11.0 11
210.95909 11.0 11
211.07384 15.0 15
211.10944 49.0 49
211.12535 13.0 13
211.13448 18.0 18
211.15073 59.0 59
211.15819 19.0 19
212.10315 14.0 14
212.13234 26.0 26
212.14209 72.0 72
212.15485 17.0 17
212.55005 11.0 11
213.10408 13.0 13
213.11934 29.0 29
213.13419 13.0 13
214.11914 30.0 30
214.16287 30.0 30
214.17549 18.0 18
215.06509 34.0 34
215.08946 36.0 36
215.13063 17.0 17
215.16518 39.0 39
216.08397 14.0 14
216.09756 44.0 44
216.14479 41.0 41
216.17514 11.0 11
216.95694 13.0 13
217.09853 96.0 96
217.11316 45.0 45
218.08968 13.0 13
218.10843 83.0 83
219.10248 28.0 28
219.11319 24.0 24
219.12386 16.0 16
219.14799 17.0 17
220.07269 16.0 16
220.08981 16.0 16
220.11366 43.0 43
220.12793 36.0 36
220.17606 11.0 11
221.08244 11.0 11
221.09538 34.0 34
221.13185 121.0 121
221.1694 31.0 31
222.13901 33.0 33
222.18466 16.0 16
223.09468 14.0 14
223.11287 55.0 55
223.14529 183.0 183
223.19199 22.0 22
224.13634 15.0 15
225.07761 15.0 15
225.12213 26.0 26
225.13799 47.0 47
225.15303 13.0 13
225.1635 15.0 15
225.77966 11.0 11
226.13336 11.0 11
226.16142 12.0 12
226.16925 28.0 28
227.10674 26.0 26
227.12506 31.0 31
227.14098 33.0 33
228.16626 14.0 14
229.08304 19.0 19
229.1012 47.0 47
229.11609 39.0 39
229.15585 16.0 16
230.09143 11.0 11
230.10211 14.0 14
230.12474 16.0 16
230.1508 19.0 19
231.11864 58.0 58
231.15916 29.0 29
232.11739 15.0 15
232.13354 26.0 26
232.14362 16.0 16
233.09723 29.0 29
233.12772 21.0 21
233.13519 19.0 19
233.1568 13.0 13
234.10268 23.0 23
234.1136 13.0 13
234.13885 12.0 12
235.10358 45.0 45
235.14639 32.0 32
235.15636 31.0 31
236.10608 17.0 17
236.11877 11.0 11
236.14226 42.0 42
236.15109 32.0 32
237.02106 11.0 11
237.13298 44.0 44
237.16667 32.0 32
238.13826 38.0 38
238.15887 48.0 48
238.17343 16.0 16
239.14359 55.0 55
240.16251 18.0 18
240.18097 35.0 35
241.11504 11.0 11
241.12598 19.0 19
241.15317 11.0 11
242.15126 13.0 13
242.45386 15.0 15
243.12698 37.0 37
245.1181 14.0 14
246.13464 25.0 25
247.14812 37.0 37
247.17413 36.0 36
248.13686 16.0 16
248.15831 19.0 19
249.16444 11.0 11
250.12683 13.0 13
250.15956 39.0 39
251.13448 35.0 35
251.14897 13.0 13
251.17914 34.0 34
251.18907 11.0 11
252.13995 23.0 23
252.17171 13.0 13
253.15578 18.0 18
253.43727 16.0 16
254.13971 14.0 14
254.18719 21.0 21
255.16032 23.0 23
256.16602 29.0 29
257.15866 60.0 60
257.1727 13.0 13
259.13785 11.0 11
260.17084 13.0 13
261.68625 13.0 13
262.15793 14.0 14
263.13669 19.0 19
264.147 24.0 24
266.19653 11.0 11
266.23822 13.0 13
267.14471 15.0 15
267.16953 16.0 16
267.18573 11.0 11
268.21613 11.0 11
269.17862 13.0 13
271.16901 14.0 14
271.22037 16.0 16
276.19278 19.0 19
277.07794 24.0 24
277.14978 11.0 11
278.18634 14.0 14
280.15787 21.0 21
280.17532 24.0 24
282.18253 32.0 32
283.19144 11.0 11
283.23529 21.0 21
284.1582 18.0 18
284.41071 11.0 11
285.16705 14.0 14
285.90775 13.0 13
286.17188 17.0 17
286.22644 11.0 11
287.15985 16.0 16
294.16217 17.0 17
294.17386 18.0 18
294.19482 17.0 17
295.1806 16.0 16
296.20154 33.0 33
298.17868 44.0 44
298.19437 59.0 59
299.19962 11.0 11
299.21948 21.0 21
300.18787 12.0 12
300.21301 13.0 13
301.45773 13.0 13
302.17966 38.0 38
302.21921 39.0 39
309.21039 21.0 21
310.2103 11.0 11
311.19357 16.0 16
312.18042 30.0 30
312.20715 19.0 19
312.24011 12.0 12
314.19672 11.0 11
314.22211 13.0 13
314.24658 11.0 11
316.17712 23.0 23
316.1937 13.0 13
317.18869 20.0 20
325.20093 19.0 19
326.21271 96.0 96
327.19916 15.0 15
327.20862 26.0 26
327.22772 38.0 38
328.2258 11.0 11
328.23715 21.0 21
329.92584 13.0 13
330.19986 111.0 111
330.20758 49.0 49
330.2254 28.0 28
330.24704 58.0 58
330.26553 24.0 24
331.20291 13.0 13
331.25677 13.0 13
332.18103 11.0 11
332.20483 15.0 15
337.44 11.0 11
340.20731 24.0 24
340.22516 141.0 141
340.24023 46.0 46
340.47919 11.0 11
342.25345 13.0 13
344.19556 29.0 29
344.2178 113.0 113
344.25006 15.0 15
345.21808 32.0 32
345.23453 31.0 31
345.99988 17.0 17
347.83191 13.0 13
353.82031 15.0 15
357.81042 11.0 11
358.10345 16.0 16
358.19904 18.0 18
358.21252 38.0 38
358.23465 147.0 147
358.26071 30.0 30
359.21445 30.0 30
359.23795 57.0 57
359.26044 47.0 47
359.80566 11.0 11
362.23169 119.0 119
362.24722 26.0 26
362.27243 16.0 16
363.00766 14.0 14
363.24106 16.0 16
364.0499 13.0 13
372.22647 18.0 18
372.25537 51.0 51
373.26407 15.0 15
373.43182 11.0 11
387.17407 18.0 18
389.90985 13.0 13
389.92084 14.0 14
390.24808 103.0 103
390.26764 403.0 403
390.29565 30.0 30
390.91037 14.0 14
391.26596 94.0 94
391.28445 65.0 65
408.23361 13.0 13
408.25531 13.0 13
408.27722 59.0 59
408.2933 31.0 31
//
