MassBank Record: MSBNK-RIKEN-PR310643
ACCESSION: MSBNK-RIKEN-PR310643
RECORD_TITLE: Speciosine; 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$NAME: Speciosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C28H31NO6
CH$EXACT_MASS: 477.557
CH$SMILES: COC1=C(OC)C(OC)=C2C(CCC(N(C)CC3=C(O)C=CC=C3)C3=CC(=O)C(OC)=CC=C23)=C1
CH$IUPAC: InChI=1S/C28H31NO6/c1-29(16-18-8-6-7-9-22(18)30)21-12-10-17-14-25(33-3)27(34-4)28(35-5)26(17)19-11-13-24(32-2)23(31)15-20(19)21/h6-9,11,13-15,21,30H,10,12,16H2,1-5H3
CH$LINK: INCHIKEY
SOFSXTKPGSIDCI-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.03
AC$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$FOCUSED_ION: PRECURSOR_M/Z 478.22241
PK$SPLASH: splash10-00fr-0029200000-d2861ded36e2b1fc4259
PK$NUM_PEAK: 701
PK$PEAK: m/z int. rel.int.
57.0524 23.0 1
70.06992 51.0 1
72.0474 209.0 6
84.04205 19.0 1
86.06252 23.0 1
102.05618 21.0 1
107.03947 21.0 1
107.04749 64.0 2
107.05389 40.0 1
108.05422 34.0 1
119.05064 23.0 1
121.06191 34.0 1
133.09244 29.0 1
136.0764 472.0 13
137.03581 18.0 1
137.05806 43.0 1
137.0752 26.0 1
137.08331 20.0 1
138.0623 27.0 1
143.04968 30.0 1
148.07332 61.0 2
151.0437 33.0 1
151.07843 18.0 1
152.07503 21.0 1
155.07353 18.0 1
156.07831 25.0 1
157.06264 44.0 1
160.07124 45.0 1
161.08899 38.0 1
162.72855 27.0 1
164.07825 18.0 1
165.06738 24.0 1
166.04611 18.0 1
167.05176 17.0 0
167.09372 39.0 1
169.08498 20.0 1
170.7625 25.0 1
174.10057 36.0 1
174.67705 17.0 0
175.1017 30.0 1
175.77124 17.0 0
176.08583 24.0 1
177.05385 19.0 1
177.06143 21.0 1
177.39728 22.0 1
178.05273 18.0 1
178.06291 23.0 1
178.07634 17.0 0
178.0845 65.0 2
178.09831 30.0 1
180.45183 17.0 0
180.71101 18.0 1
181.08879 371.0 10
183.05371 22.0 1
183.08308 38.0 1
185.05273 27.0 1
187.08122 21.0 1
187.3772 18.0 1
187.61194 20.0 1
188.08112 57.0 2
189.06528 20.0 1
189.08379 41.0 1
190.07762 63.0 2
190.09361 17.0 0
190.33475 20.0 1
191.03119 29.0 1
191.06035 27.0 1
191.07919 39.0 1
192.07648 34.0 1
193.10396 44.0 1
193.11342 45.0 1
193.63165 18.0 1
194.07532 35.0 1
194.12076 19.0 1
195.10301 20.0 1
196.08739 19.0 1
196.43939 30.0 1
197.06126 60.0 2
197.10005 42.0 1
199.01799 20.0 1
200.04961 20.0 1
201.04012 18.0 1
202.08719 23.0 1
203.60855 26.0 1
204.07864 110.0 3
204.10136 40.0 1
204.82608 20.0 1
205.06285 20.0 1
205.08315 74.0 2
205.09387 21.0 1
206.08205 28.0 1
206.09738 17.0 0
207.06822 19.0 1
207.08566 38.0 1
207.09811 59.0 2
209.05757 40.0 1
209.09906 21.0 1
209.10666 23.0 1
209.77394 23.0 1
210.10008 17.0 0
211.0743 17.0 0
211.08574 22.0 1
211.10384 17.0 0
212.09055 78.0 2
212.83176 19.0 1
213.06541 18.0 1
213.07764 25.0 1
213.08751 34.0 1
213.09975 74.0 2
213.112 23.0 1
215.09534 18.0 1
216.07622 21.0 1
216.09721 18.0 1
217.06451 26.0 1
218.077 25.0 1
218.09096 23.0 1
219.10086 174.0 5
220.11736 31.0 1
220.68248 23.0 1
221.06532 19.0 1
221.09897 45.0 1
222.07133 44.0 1
222.0986 23.0 1
222.15817 43.0 1
223.08128 20.0 1
223.10281 20.0 1
223.33405 18.0 1
224.08359 109.0 3
224.09164 88.0 2
224.11917 18.0 1
225.02919 18.0 1
225.05681 17.0 0
225.06903 26.0 1
225.08484 61.0 2
225.09503 83.0 2
225.23792 24.0 1
225.96548 18.0 1
226.07622 18.0 1
226.08932 22.0 1
226.10474 25.0 1
227.05115 21.0 1
227.07045 82.0 2
227.11404 53.0 1
228.11186 20.0 1
228.2536 18.0 1
229.08678 60.0 2
230.12291 31.0 1
231.05655 25.0 1
231.07312 25.0 1
231.09546 23.0 1
231.10432 17.0 0
231.60533 21.0 1
231.78069 18.0 1
232.11598 28.0 1
233.05971 18.0 1
233.79588 21.0 1
234.14969 50.0 1
235.07454 210.0 6
235.09129 38.0 1
236.07352 23.0 1
236.08231 21.0 1
236.09239 17.0 0
236.10677 49.0 1
236.12381 20.0 1
237.06183 20.0 1
237.07561 19.0 1
237.08969 132.0 4
237.1156 27.0 1
237.50647 17.0 0
238.04832 21.0 1
238.10117 66.0 2
238.1265 20.0 1
239.05109 20.0 1
239.06641 25.0 1
239.0793 88.0 2
239.09929 27.0 1
239.11342 89.0 3
239.43893 24.0 1
240.07399 87.0 2
240.08801 52.0 1
240.11604 21.0 1
240.15311 22.0 1
241.08061 55.0 2
241.09178 193.0 5
241.11679 22.0 1
241.57925 39.0 1
242.07445 47.0 1
242.09146 58.0 2
242.11429 37.0 1
243.07254 38.0 1
243.08986 21.0 1
243.10126 32.0 1
243.11324 48.0 1
243.7554 18.0 1
244.06648 21.0 1
244.10413 24.0 1
245.06824 30.0 1
246.06366 28.0 1
247.0856 44.0 1
247.09663 19.0 1
248.10951 41.0 1
248.12807 118.0 3
248.26234 17.0 0
249.04962 17.0 0
249.09454 184.0 5
249.11111 19.0 1
249.12384 25.0 1
249.13676 26.0 1
250.0822 89.0 3
250.10284 190.0 5
250.13463 58.0 2
251.06815 138.0 4
251.08881 72.0 2
251.1107 185.0 5
251.13274 106.0 3
252.06262 40.0 1
252.07483 87.0 2
252.08958 169.0 5
252.1097 102.0 3
252.13342 22.0 1
252.6664 21.0 1
253.08304 30.0 1
253.09599 143.0 4
253.11171 46.0 1
253.12875 54.0 2
253.32614 31.0 1
254.06035 17.0 0
254.07057 23.0 1
254.08664 37.0 1
254.09631 48.0 1
254.11981 72.0 2
255.05923 79.0 2
255.07066 39.0 1
255.09293 76.0 2
255.10664 155.0 4
255.19702 22.0 1
256.08029 19.0 1
256.10886 602.0 17
257.07492 73.0 2
257.0849 51.0 1
257.11465 62.0 2
257.4689 24.0 1
258.0845 91.0 3
258.09763 78.0 2
258.14096 17.0 0
258.35684 18.0 1
258.69666 20.0 1
259.03485 30.0 1
259.0889 15.0 0
259.09854 41.0 1
259.13968 26.0 1
260.08041 38.0 1
260.10956 18.0 1
262.08801 20.0 1
262.11237 37.0 1
262.1322 25.0 1
262.91211 26.0 1
263.06714 29.0 1
263.07892 53.0 1
263.09491 52.0 1
263.10901 21.0 1
263.14621 28.0 1
264.0575 20.0 1
264.07068 33.0 1
264.0813 54.0 2
264.09973 199.0 6
264.1156 57.0 2
264.65161 23.0 1
264.88419 17.0 0
265.06689 48.0 1
265.08038 53.0 1
265.09818 189.0 5
265.11264 24.0 1
265.12494 26.0 1
266.03812 21.0 1
266.09705 251.0 7
266.12094 155.0 4
267.09265 105.0 3
267.10553 357.0 10
267.63562 19.0 1
267.90036 23.0 1
268.07193 27.0 1
268.08447 17.0 0
268.10068 101.0 3
268.11099 179.0 5
268.13483 17.0 0
268.47641 36.0 1
269.06631 48.0 1
269.082 176.0 5
269.1149 93.0 3
269.12585 60.0 2
269.77264 33.0 1
270.07181 17.0 0
270.0936 148.0 4
270.11853 121.0 3
270.13327 41.0 1
270.38797 17.0 0
270.77127 17.0 0
271.07816 20.0 1
271.09882 167.0 5
271.12775 85.0 2
272.08777 58.0 2
272.10065 396.0 11
272.11356 219.0 6
272.13861 20.0 1
272.14719 24.0 1
273.08411 25.0 1
273.09311 17.0 0
273.11465 124.0 3
273.60385 39.0 1
274.11505 20.0 1
275.08835 29.0 1
276.0791 116.0 3
276.10468 99.0 3
276.1994 17.0 0
276.61951 30.0 1
276.73727 20.0 1
277.0603 47.0 1
277.07492 39.0 1
277.08752 67.0 2
277.11353 149.0 4
277.31946 24.0 1
278.05243 29.0 1
278.07452 92.0 3
278.1004 551.0 16
278.1188 184.0 5
278.62604 21.0 1
279.06265 58.0 2
279.07523 93.0 3
279.09497 110.0 3
279.10507 420.0 12
279.1214 540.0 15
279.31451 20.0 1
279.75079 17.0 0
280.07861 50.0 1
280.11038 244.0 7
280.1286 157.0 4
280.14883 21.0 1
281.05621 20.0 1
281.0863 121.0 3
281.10587 90.0 3
281.12128 273.0 8
281.13254 103.0 3
281.14755 78.0 2
281.25851 41.0 1
281.49454 18.0 1
282.06741 47.0 1
282.08075 111.0 3
282.10547 220.0 6
282.11755 798.0 22
282.14398 76.0 2
282.78323 26.0 1
282.99536 18.0 1
283.069 41.0 1
283.09305 293.0 8
283.10559 195.0 5
283.12137 122.0 3
283.13113 150.0 4
283.14349 32.0 1
283.42798 20.0 1
284.10367 512.0 14
284.14014 24.0 1
285.07428 91.0 3
285.10608 262.0 7
285.11606 428.0 12
285.14468 50.0 1
285.66412 18.0 1
285.89578 35.0 1
285.95657 27.0 1
286.0755 36.0 1
286.08694 41.0 1
286.10092 82.0 2
286.11411 181.0 5
286.13852 42.0 1
286.72433 20.0 1
287.07895 67.0 2
287.09161 23.0 1
287.10751 41.0 1
287.12097 289.0 8
287.133 268.0 8
287.15228 21.0 1
287.7428 18.0 1
288.10361 25.0 1
288.13068 25.0 1
288.14108 43.0 1
288.15152 25.0 1
289.14835 29.0 1
290.11594 83.0 2
290.17068 18.0 1
290.57281 17.0 0
290.97308 18.0 1
291.12054 20.0 1
292.03445 33.0 1
292.10538 124.0 3
292.547 17.0 0
292.78473 21.0 1
293.07468 36.0 1
293.0986 176.0 5
293.11606 77.0 2
293.1481 18.0 1
293.99063 21.0 1
294.0845 254.0 7
294.09708 193.0 5
294.12061 164.0 5
294.13867 40.0 1
294.84113 18.0 1
295.0683 63.0 2
295.08926 443.0 12
295.1012 679.0 19
295.11615 199.0 6
295.14844 18.0 1
296.01764 35.0 1
296.09479 299.0 8
296.10538 218.0 6
296.11603 249.0 7
296.13156 194.0 5
296.14417 49.0 1
297.10104 81.0 2
297.11496 200.0 6
297.12717 208.0 6
297.13681 98.0 3
297.1532 22.0 1
298.108 240.0 7
298.12766 195.0 5
298.14511 21.0 1
298.44919 23.0 1
299.06323 63.0 2
299.08673 58.0 2
299.0968 108.0 3
299.11948 205.0 6
299.13791 216.0 6
300.08618 93.0 3
300.09802 331.0 9
300.11414 104.0 3
300.12985 125.0 4
300.14157 60.0 2
300.16428 20.0 1
301.05304 19.0 1
301.09106 24.0 1
301.1033 53.0 1
301.11328 70.0 2
301.12897 48.0 1
301.14835 416.0 12
301.64178 21.0 1
302.1077 146.0 4
302.12466 93.0 3
302.14114 43.0 1
302.16388 59.0 2
303.10843 19.0 1
303.1683 18.0 1
303.84671 33.0 1
304.09714 38.0 1
304.138 18.0 1
306.00803 17.0 0
306.08359 21.0 1
306.11862 175.0 5
306.13965 18.0 1
307.10876 102.0 3
307.13815 46.0 1
307.50095 20.0 1
308.01605 17.0 0
308.08591 27.0 1
308.09601 76.0 2
308.12698 757.0 21
308.74008 20.0 1
309.04764 17.0 0
309.07635 20.0 1
309.09146 103.0 3
309.11456 830.0 23
309.13559 676.0 19
309.14914 185.0 5
309.25964 20.0 1
309.29251 20.0 1
309.76785 20.0 1
310.02936 21.0 1
310.06622 25.0 1
310.08405 42.0 1
310.1199 4061.0 114
310.76605 17.0 0
310.91394 19.0 1
311.04361 21.0 1
311.08658 484.0 14
311.10699 819.0 23
311.12762 1311.0 37
311.7984 20.0 1
311.87088 19.0 1
311.96713 18.0 1
312.07852 20.0 1
312.10358 266.0 7
312.12881 280.0 8
312.14325 449.0 13
312.15839 1018.0 29
312.55682 30.0 1
312.59491 27.0 1
312.87296 26.0 1
313.09515 46.0 1
313.10913 75.0 2
313.13138 272.0 8
313.15176 650.0 18
313.27805 17.0 0
313.56161 24.0 1
313.81403 17.0 0
314.07159 19.0 1
314.0881 81.0 2
314.10526 144.0 4
314.11783 130.0 4
314.13202 131.0 4
314.14355 158.0 4
314.16736 37.0 1
314.18048 19.0 1
314.30405 20.0 1
315.12045 971.0 27
315.13623 393.0 11
315.15692 21.0 1
315.37106 19.0 1
316.11322 100.0 3
316.13104 342.0 10
316.17148 43.0 1
317.12247 18.0 1
319.12039 18.0 1
320.13873 17.0 0
321.57578 20.0 1
322.13855 103.0 3
322.15521 23.0 1
323.1431 168.0 5
323.15906 156.0 4
324.12045 580.0 16
324.15732 27.0 1
324.172 18.0 1
325.11401 278.0 8
325.13452 728.0 21
325.32651 21.0 1
325.95944 33.0 1
326.0372 18.0 1
326.11389 935.0 26
326.12601 833.0 23
326.15729 98.0 3
326.30371 20.0 1
326.85147 19.0 1
326.8775 27.0 1
327.11496 279.0 8
327.13904 237.0 7
327.16248 17.0 0
327.93906 18.0 1
328.11234 39.0 1
328.13461 91.0 3
328.14896 68.0 2
328.16003 73.0 2
328.99585 23.0 1
329.11606 20.0 1
329.13168 136.0 4
329.14722 70.0 2
329.16187 25.0 1
330.12027 68.0 2
331.02261 21.0 1
332.15674 25.0 1
334.1015 20.0 1
335.91107 38.0 1
336.11716 23.0 1
336.65982 24.0 1
336.69116 20.0 1
337.23257 18.0 1
338.14346 125.0 4
338.16232 24.0 1
339.11227 18.0 1
339.13336 116.0 3
339.15262 143.0 4
340.10254 29.0 1
340.11993 28.0 1
340.15509 3403.0 96
340.28793 45.0 1
340.69397 23.0 1
340.77689 17.0 0
341.06122 18.0 1
341.08765 21.0 1
341.10468 67.0 2
341.13019 650.0 18
341.15048 2084.0 59
341.27191 23.0 1
341.32501 17.0 0
341.47238 17.0 0
341.55374 24.0 1
342.07767 20.0 1
342.13837 1295.0 36
342.17972 27.0 1
343.08911 30.0 1
343.11328 42.0 1
343.13037 92.0 3
343.15469 689.0 19
344.14838 870.0 25
344.2363 20.0 1
344.56094 17.0 0
345.15811 107.0 3
345.19537 27.0 1
345.87769 18.0 1
346.67212 40.0 1
348.30869 20.0 1
350.11511 29.0 1
352.16818 20.0 1
353.39853 17.0 0
353.89511 29.0 1
354.13638 18.0 1
354.17184 241.0 7
354.4729 28.0 1
355.16678 43.0 1
355.18219 93.0 3
356.11954 19.0 1
356.13977 82.0 2
356.16016 61.0 2
356.17264 30.0 1
357.12805 34.0 1
357.15878 360.0 10
357.17117 86.0 2
358.13239 24.0 1
358.1611 87.0 2
358.18866 41.0 1
359.17438 35.0 1
364.95374 39.0 1
364.97125 18.0 1
366.43378 17.0 0
366.66446 25.0 1
368.12344 42.0 1
368.49902 24.0 1
369.20837 17.0 0
369.46643 40.0 1
369.58597 17.0 0
369.66006 40.0 1
370.17648 17.0 0
370.97864 23.0 1
371.18268 54.0 2
371.875 17.0 0
372.09378 89.0 3
372.11606 191.0 5
372.13382 163.0 5
372.18155 35445.0 999
372.23795 615.0 17
372.26978 22.0 1
372.3999 32.0 1
372.41592 114.0 3
372.48685 17.0 0
372.68964 18.0 1
372.77493 20.0 1
372.96371 18.0 1
373.04294 18.0 1
373.06781 19.0 1
373.11526 69.0 2
373.13879 44.0 1
373.18445 8285.0 234
373.22571 21.0 1
373.24182 17.0 0
373.27744 31.0 1
373.54416 20.0 1
373.79404 18.0 1
374.00647 20.0 1
374.15259 17.0 0
374.19022 993.0 28
374.29266 18.0 1
374.3186 18.0 1
374.88232 38.0 1
374.95123 17.0 0
375.17981 51.0 1
375.19025 53.0 1
375.20584 18.0 1
376.18057 17.0 0
377.08597 22.0 1
377.32352 18.0 1
377.36826 28.0 1
379.16452 22.0 1
379.64517 25.0 1
381.23688 21.0 1
386.01562 20.0 1
386.15631 22.0 1
387.99536 17.0 0
389.39862 18.0 1
390.94809 27.0 1
397.98077 42.0 1
415.1499 56.0 2
418.31335 48.0 1
423.50735 18.0 1
441.03772 20.0 1
446.20422 22.0 1
446.22418 20.0 1
446.32828 17.0 0
447.15884 17.0 0
448.19791 19.0 1
449.84119 20.0 1
451.22675 19.0 1
452.09177 30.0 1
452.96735 25.0 1
476.04791 19.0 1
476.5791 22.0 1
477.24951 24.0 1
478.0603 18.0 1
478.13071 17.0 0
478.16058 110.0 3
478.21524 10853.0 306
478.2319 13780.0 388
478.27216 118.0 3
478.2977 303.0 9
478.35391 20.0 1
478.37085 18.0 1
//
system version 2.2.8-SNAPSHOT
