MassBank Record: MSBNK-RIKEN-PR303625
ACCESSION: MSBNK-RIKEN-PR303625
RECORD_TITLE: Bufalin; 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$NAME: Bufalin
CH$COMPOUND_CLASS: Bufanolides and derivatives
CH$FORMULA: C24H34O4
CH$EXACT_MASS: 386.532
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1
CH$IUPAC: InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
CH$LINK: INCHIKEY
QEEBRPGZBVVINN-BMPKRDENSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.99085
AC$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$FOCUSED_ION: PRECURSOR_M/Z 387.252986
PK$SPLASH: splash10-0a4j-0951000000-9739c448c5fa3bc76175
PK$NUM_PEAK: 740
PK$PEAK: m/z int. rel.int.
56.05761 9.0 9
57.03552 11.0 11
67.05599 34.0 34
69.0372 8.0 8
69.0694 24.0 24
71.04989 8.0 8
79.05414 81.0 81
80.05996 19.0 19
81.06039 27.0 27
81.06962 286.0 286
82.07181 13.0 13
82.38541 7.0 7
83.08047 7.0 7
83.08676 36.0 36
86.06631 8.0 8
91.0555 118.0 118
92.05682 14.0 14
92.52334 6.0 6
92.98692 7.0 7
93.07121 193.0 193
94.0786 8.0 8
94.28529 6.0 6
95.01197 6.0 6
95.04995 7.0 7
95.08195 101.0 101
95.08625 219.0 219
96.08348 11.0 11
96.09019 28.0 28
97.02325 7.0 7
97.03063 14.0 14
97.06542 6.0 6
97.09974 13.0 13
99.7927 14.0 14
101.02212 7.0 7
102.26519 7.0 7
102.8661 7.0 7
105.07102 304.0 304
106.07518 38.0 38
106.7223 7.0 7
107.04924 110.0 110
107.07138 7.0 7
107.08447 511.0 510
107.16676 7.0 7
107.19735 7.0 7
107.367 6.0 6
108.08714 26.0 26
108.0934 17.0 17
108.57362 9.0 9
109.05935 10.0 10
109.06584 13.0 13
109.07407 7.0 7
109.08752 9.0 9
109.10149 311.0 311
110.10609 25.0 25
111.03946 10.0 10
111.04941 7.0 7
111.07652 33.0 33
111.08376 7.0 7
113.0223 11.0 11
113.09573 10.0 10
114.17123 11.0 11
115.03134 13.0 13
115.03951 7.0 7
116.26714 7.0 7
117.07095 152.0 152
118.06575 7.0 7
118.83859 12.0 12
119.04981 16.0 16
119.08535 375.0 375
119.616 7.0 7
120.08779 7.0 7
120.09762 7.0 7
121.03483 10.0 10
121.06158 37.0 37
121.0675 69.0 69
121.1013 478.0 478
121.67036 6.0 6
122.10368 87.0 87
122.20132 6.0 6
123.04432 112.0 112
123.077 31.0 31
123.08984 6.0 6
123.11691 127.0 127
123.59187 6.0 6
124.04514 6.0 6
124.12274 8.0 8
124.76392 9.0 9
125.05952 16.0 16
125.09063 12.0 12
125.10085 7.0 7
128.05391 11.0 11
128.0616 7.0 7
128.66374 11.0 11
129.06908 49.0 49
129.0824 14.0 14
131.04541 19.0 19
131.08531 278.0 278
131.09497 33.0 33
132.08754 60.0 60
133.02184 7.0 7
133.06522 73.0 73
133.10042 431.0 431
133.17834 7.0 7
134.07585 8.0 8
134.10144 10.0 10
134.10794 18.0 18
134.11905 7.0 7
134.35568 7.0 7
135.0433 118.0 118
135.08118 67.0 67
135.11633 461.0 461
135.38283 8.0 8
136.10518 7.0 7
136.12111 74.0 74
137.06131 115.0 115
137.09608 28.0 28
137.12932 26.0 26
138.0627 6.0 6
138.06993 6.0 6
139.03938 10.0 10
139.7787 7.0 7
139.92445 8.0 8
140.38051 6.0 6
141.06894 15.0 15
142.19141 7.0 7
143.04538 14.0 14
143.05276 8.0 8
143.0699 6.0 6
143.08476 165.0 165
143.97874 8.0 8
144.0892 33.0 33
145.04971 7.0 7
145.06612 34.0 34
145.10056 635.0 634
145.48112 6.0 6
145.91602 6.0 6
146.06343 15.0 15
146.07652 8.0 8
146.09387 11.0 11
146.10631 77.0 77
147.03795 26.0 26
147.04648 21.0 21
147.0614 7.0 7
147.07866 114.0 114
147.11621 862.0 861
148.0956 13.0 13
148.12247 62.0 62
149.05879 42.0 42
149.092 32.0 32
149.10204 25.0 25
149.13077 379.0 379
149.13663 142.0 142
150.13535 39.0 39
151.03535 7.0 7
151.05249 12.0 12
151.07275 15.0 15
151.08258 10.0 10
151.10999 7.0 7
151.14804 7.0 7
152.07776 7.0 7
152.15599 10.0 10
152.66168 8.0 8
152.8307 7.0 7
153.05388 7.0 7
153.0717 22.0 22
153.09766 7.0 7
154.41451 9.0 9
155.08217 45.0 45
155.08875 41.0 41
155.11061 8.0 8
156.08086 7.0 7
156.09863 12.0 12
156.10356 6.0 6
157.06572 43.0 43
157.07353 21.0 21
157.08636 17.0 17
157.09929 176.0 176
157.10551 59.0 59
158.06807 13.0 13
158.10361 61.0 61
158.11647 6.0 6
159.03947 8.0 8
159.04735 11.0 11
159.06879 15.0 15
159.08005 48.0 48
159.08875 49.0 49
159.11691 578.0 577
160.08261 25.0 25
160.09224 10.0 10
160.11259 42.0 42
160.12381 70.0 70
161.02509 7.0 7
161.05577 33.0 33
161.06432 35.0 35
161.09679 396.0 396
161.11095 14.0 14
161.13231 924.0 923
162.09421 6.0 6
162.10229 8.0 8
162.11751 15.0 15
162.13562 105.0 105
162.14624 13.0 13
162.31815 8.0 8
163.07542 58.0 58
163.10915 16.0 16
163.11852 18.0 18
163.13799 26.0 26
163.1497 138.0 138
164.1162 7.0 7
164.15349 6.0 6
164.16264 13.0 13
165.04768 17.0 17
165.05449 25.0 25
165.06346 35.0 35
165.08414 36.0 36
165.09453 18.0 18
165.10921 7.0 7
165.12488 8.0 8
166.06789 7.0 7
166.07829 8.0 8
166.09424 7.0 7
167.06952 63.0 63
167.0872 90.0 90
167.10312 8.0 8
167.11502 20.0 20
168.0927 9.0 9
168.7178 9.0 9
169.05573 9.0 9
169.09227 33.0 33
169.10095 53.0 53
169.11043 36.0 36
170.06932 17.0 17
170.09471 15.0 15
170.10593 41.0 41
170.12025 7.0 7
170.44452 6.0 6
170.5087 7.0 7
171.07622 31.0 31
171.08727 33.0 33
171.11606 272.0 272
171.87146 6.0 6
172.03259 12.0 12
172.06317 9.0 9
172.08017 7.0 7
172.12465 25.0 25
172.58316 9.0 9
173.05728 26.0 26
173.06863 25.0 25
173.08133 11.0 11
173.09534 168.0 168
173.13124 455.0 455
173.88481 8.0 8
174.02574 7.0 7
174.06233 9.0 9
174.07561 6.0 6
174.11638 7.0 7
174.13617 62.0 62
175.07565 83.0 83
175.10747 29.0 29
175.11989 15.0 15
175.14914 221.0 221
175.16553 16.0 16
176.07114 8.0 8
176.08229 21.0 21
176.14265 16.0 16
177.07936 8.0 8
177.09627 26.0 26
177.14787 7.0 7
177.15904 9.0 9
178.08611 22.0 22
178.12074 12.0 12
178.12978 8.0 8
178.17429 7.0 7
179.06532 8.0 8
179.07207 11.0 11
179.08578 20.0 20
179.09273 25.0 25
179.10555 51.0 51
180.07581 15.0 15
181.09158 15.0 15
181.10249 20.0 20
181.11002 28.0 28
182.10466 23.0 23
183.07695 16.0 16
183.08801 12.0 12
183.11729 134.0 134
183.12437 65.0 65
184.07884 11.0 11
184.11681 22.0 22
184.74554 7.0 7
185.06613 19.0 19
185.09053 32.0 32
185.10095 42.0 42
185.12927 219.0 219
186.09052 13.0 13
186.13986 51.0 51
187.07538 91.0 91
187.11397 61.0 61
187.14761 308.0 308
187.86267 7.0 7
188.07217 9.0 9
188.10999 7.0 7
188.14021 24.0 24
188.15364 22.0 22
189.08771 135.0 135
189.0994 38.0 38
189.11693 10.0 10
189.12796 34.0 34
189.15155 10.0 10
189.16444 25.0 25
189.79427 10.0 10
190.09468 11.0 11
190.13258 10.0 10
190.15732 9.0 9
191.07127 7.0 7
191.0856 9.0 9
191.10239 86.0 86
191.11366 23.0 23
191.14951 9.0 9
192.09183 11.0 11
192.72844 8.0 8
193.08658 27.0 27
193.10515 21.0 21
193.12352 7.0 7
194.11559 13.0 13
194.83904 7.0 7
195.08363 18.0 18
195.11382 75.0 75
195.12347 42.0 42
195.13066 12.0 12
196.08759 19.0 19
196.12466 57.0 57
197.09204 29.0 29
197.10756 10.0 10
197.13211 252.0 252
197.15092 8.0 8
198.10013 8.0 8
198.14023 33.0 33
199.04904 6.0 6
199.08492 7.0 7
199.11246 116.0 116
199.14243 128.0 128
199.15201 193.0 193
200.11743 36.0 36
200.13876 16.0 16
200.15584 86.0 86
201.08089 8.0 8
201.09404 24.0 24
201.1055 7.0 7
201.11977 46.0 46
201.1308 52.0 52
201.1451 8.0 8
201.16502 215.0 215
201.5658 6.0 6
202.14334 12.0 12
202.16229 24.0 24
202.17642 23.0 23
203.06824 7.0 7
203.10667 100.0 100
203.13699 17.0 17
203.1488 14.0 14
203.15895 21.0 21
203.18738 14.0 14
204.10112 28.0 28
204.10887 15.0 15
204.53796 9.0 9
205.08923 23.0 23
205.10608 13.0 13
205.12167 29.0 29
205.15453 7.0 7
205.17223 7.0 7
206.10327 22.0 22
207.11894 14.0 14
207.14389 9.0 9
208.09706 7.0 7
208.1503 7.0 7
209.09456 11.0 11
209.11079 33.0 33
209.13133 164.0 164
210.13506 9.0 9
210.15048 11.0 11
211.10388 14.0 14
211.1165 7.0 7
211.14027 90.0 90
211.14996 108.0 108
211.68356 8.0 8
212.09096 13.0 13
212.12169 15.0 15
212.14917 22.0 22
212.15926 7.0 7
213.09398 14.0 14
213.12874 107.0 107
213.16165 224.0 224
214.13927 9.0 9
214.16187 16.0 16
214.17058 7.0 7
215.09802 34.0 34
215.11087 62.0 62
215.12717 8.0 8
215.14015 36.0 36
215.15086 33.0 33
215.177 206.0 206
215.23663 7.0 7
216.10649 6.0 6
216.11588 15.0 15
216.18323 21.0 21
217.12302 49.0 49
217.19086 17.0 17
217.99692 12.0 12
218.1176 6.0 6
218.12769 8.0 8
219.10425 14.0 14
219.14001 17.0 17
219.14903 12.0 12
219.16307 7.0 7
220.1319 6.0 6
221.13495 14.0 14
222.13412 8.0 8
223.09842 27.0 27
223.11172 61.0 61
223.14839 108.0 108
224.1136 14.0 14
224.15112 21.0 21
225.08447 7.0 7
225.0923 9.0 9
225.11281 15.0 15
225.12805 86.0 86
225.15668 44.0 44
225.16736 68.0 68
225.64307 7.0 7
226.12073 8.0 8
226.12933 7.0 7
226.16277 9.0 9
226.17824 17.0 17
227.08986 14.0 14
227.10818 23.0 23
227.13028 7.0 7
227.14458 65.0 65
227.17407 65.0 65
227.18721 38.0 38
228.1026 9.0 9
228.11626 9.0 9
228.13388 8.0 8
228.1584 8.0 8
228.17409 7.0 7
228.18292 7.0 7
228.27049 7.0 7
229.09958 9.0 9
229.12335 122.0 122
229.13092 32.0 32
229.14201 7.0 7
229.17157 9.0 9
229.19696 113.0 113
229.20688 32.0 32
230.00133 10.0 10
230.1196 21.0 21
230.1963 9.0 9
230.205 13.0 13
231.14201 69.0 69
231.1666 8.0 8
231.17525 8.0 8
232.12503 15.0 15
233.11481 21.0 21
233.12936 49.0 49
233.14299 7.0 7
233.15584 9.0 9
233.19293 7.0 7
234.12444 7.0 7
234.13785 8.0 8
235.14786 99.0 99
235.1595 16.0 16
236.11374 7.0 7
236.15002 10.0 10
236.15848 6.0 6
236.61496 7.0 7
237.12288 30.0 30
237.1376 21.0 21
237.16127 62.0 62
237.1711 48.0 48
238.12532 10.0 10
238.17549 13.0 13
239.11113 14.0 14
239.13947 34.0 34
239.16933 17.0 17
239.18225 49.0 49
240.14532 12.0 12
240.18369 31.0 31
240.91208 7.0 7
241.10248 7.0 7
241.11911 141.0 141
241.13562 20.0 20
241.15321 22.0 22
241.16585 34.0 34
241.19382 50.0 50
241.20818 17.0 17
241.25502 7.0 7
242.11406 17.0 17
242.1212 31.0 31
242.13332 7.0 7
242.15759 16.0 16
242.19992 8.0 8
243.1217 6.0 6
243.13878 136.0 136
243.20558 20.0 20
244.13811 32.0 32
244.62617 6.0 6
245.1131 8.0 8
245.12823 37.0 37
245.15286 32.0 32
245.16577 22.0 22
245.18961 15.0 15
245.72205 6.0 6
246.15685 22.0 22
247.13217 8.0 8
247.14366 11.0 11
247.15793 15.0 15
247.18922 7.0 7
249.11121 8.0 8
249.13402 18.0 18
249.15652 50.0 50
249.16789 55.0 55
250.1362 6.0 6
250.16484 37.0 37
251.11922 11.0 11
251.14107 70.0 70
251.15697 21.0 21
251.17004 9.0 9
251.18504 38.0 38
252.18564 35.0 35
253.14211 8.0 8
253.15379 25.0 25
253.16736 23.0 23
253.19785 139.0 139
253.82201 7.0 7
254.19383 39.0 39
254.21083 25.0 25
254.22725 8.0 8
254.24854 7.0 7
255.11678 9.0 9
255.13792 154.0 154
255.1636 12.0 12
255.18039 21.0 21
255.21036 1000.0 999
255.41331 6.0 6
256.12485 10.0 10
256.13965 28.0 28
256.20935 91.0 91
256.21948 217.0 217
257.1123 7.0 7
257.14954 67.0 67
257.16046 42.0 42
257.19812 13.0 13
257.2168 107.0 107
257.23187 18.0 18
258.14099 6.0 6
258.15204 7.0 7
258.2233 6.0 6
259.14807 22.0 22
259.17358 19.0 19
259.24362 6.0 6
261.14526 6.0 6
261.16495 6.0 6
262.15775 6.0 6
263.00964 15.0 15
263.133 15.0 15
263.15274 10.0 10
263.16626 12.0 12
263.18362 37.0 37
264.17337 8.0 8
264.18619 9.0 9
264.20917 7.0 7
264.26941 11.0 11
265.14587 25.0 25
265.15878 31.0 31
265.20007 54.0 54
266.1965 7.0 7
267.13181 8.0 8
267.17899 7.0 7
267.20877 120.0 120
268.14722 7.0 7
268.19659 16.0 16
268.21017 43.0 43
268.23254 7.0 7
269.06088 7.0 7
269.13467 7.0 7
269.15588 237.0 237
269.18756 15.0 15
270.14658 8.0 8
270.16229 29.0 29
270.18872 22.0 22
270.2135 9.0 9
271.13104 9.0 9
271.14536 10.0 10
271.16025 8.0 8
271.19138 16.0 16
272.16559 7.0 7
273.15155 17.0 17
273.17639 29.0 29
273.20532 8.0 8
273.21625 18.0 18
273.22592 12.0 12
274.21832 13.0 13
274.53854 16.0 16
275.17068 7.0 7
275.73468 10.0 10
277.15402 14.0 14
277.17419 8.0 8
277.19348 37.0 37
277.60953 9.0 9
278.15738 7.0 7
278.17764 9.0 9
278.19684 8.0 8
278.20651 12.0 12
279.17767 26.0 26
279.19815 16.0 16
279.2196 15.0 15
280.21234 9.0 9
281.15866 44.0 44
281.18039 9.0 9
281.19312 22.0 22
281.21872 14.0 14
281.23819 7.0 7
282.16373 15.0 15
282.1908 20.0 20
282.21429 9.0 9
282.23526 14.0 14
283.1633 37.0 37
283.17209 28.0 28
285.17886 9.0 9
285.20636 8.0 8
285.22461 32.0 32
286.15738 6.0 6
287.16727 9.0 9
288.21033 12.0 12
289.13022 12.0 12
289.19968 23.0 23
290.19943 13.0 13
291.15945 7.0 7
291.19781 49.0 49
291.2149 61.0 61
292.1748 7.0 7
292.20535 26.0 26
292.22 18.0 18
292.23138 11.0 11
293.06613 6.0 6
293.18549 7.0 7
293.19937 16.0 16
293.22327 15.0 15
293.23468 10.0 10
294.21085 7.0 7
295.17618 38.0 38
295.20227 19.0 19
295.23865 20.0 20
295.25226 6.0 6
296.24353 14.0 14
296.25421 9.0 9
297.17935 6.0 6
297.19391 14.0 14
297.44623 9.0 9
299.21732 7.0 7
299.88049 9.0 9
300.16391 7.0 7
300.18744 15.0 15
301.18918 7.0 7
303.80862 8.0 8
305.19095 46.0 46
305.21878 72.0 72
305.23248 56.0 56
305.25485 9.0 9
306.22955 46.0 46
306.24994 8.0 8
306.68344 7.0 7
307.22565 19.0 19
307.24274 6.0 6
308.1709 7.0 7
308.25269 9.0 9
309.17191 9.0 9
309.19363 13.0 13
309.21835 18.0 18
310.18973 7.0 7
310.22061 7.0 7
311.02023 7.0 7
311.20425 6.0 6
311.21521 8.0 8
313.16138 7.0 7
315.21359 61.0 61
315.7814 7.0 7
316.18964 10.0 10
316.21811 21.0 21
320.55063 6.0 6
321.12543 7.0 7
321.18521 13.0 13
321.19849 7.0 7
321.23895 8.0 8
321.6123 9.0 9
323.19586 43.0 43
323.21719 16.0 16
323.24103 102.0 102
324.09952 8.0 8
324.21497 16.0 16
324.23593 9.0 9
325.20615 16.0 16
325.24594 22.0 22
326.37668 6.0 6
332.68387 6.0 6
333.18436 6.0 6
333.20975 30.0 30
333.22171 120.0 120
334.22052 8.0 8
334.23669 17.0 17
335.23843 12.0 12
339.21738 7.0 7
341.2323 29.0 29
341.25714 25.0 25
341.33975 7.0 7
342.24423 8.0 8
342.25623 7.0 7
349.14264 21.0 21
351.19672 9.0 9
351.23032 364.0 364
351.24738 97.0 97
352.2341 134.0 134
352.89139 7.0 7
353.25467 8.0 8
354.91089 7.0 7
360.94254 7.0 7
368.33774 9.0 9
368.84131 7.0 7
369.18814 18.0 18
369.2124 41.0 41
369.24014 673.0 672
369.33722 7.0 7
370.2435 265.0 265
370.25623 69.0 69
370.41986 6.0 6
371.24335 20.0 20
371.2612 30.0 30
387.19034 7.0 7
387.23035 25.0 25
387.25601 537.0 536
//
