MassBank Record: MSBNK-RIKEN-PR300380
ACCESSION: MSBNK-RIKEN-PR300380
RECORD_TITLE: Subsessiline; 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$NAME: Subsessiline
CH$COMPOUND_CLASS: Aspidospermatan-type alkaloids
CH$FORMULA: C43H48N4O6
CH$EXACT_MASS: 716.879
CH$SMILES: COC(=O)C1=C2NC3=CC=CC=C3C22CCN3C2C2(CCOC2C24CC5CC67CCOC6CCN6CCC8(C76)C6=C(N(C2)C58OC34)C(OC)=CC=C6)C1
CH$IUPAC: InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3
CH$LINK: INCHIKEY
RZBFPDQKWUWUCK-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.79285
AC$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$FOCUSED_ION: PRECURSOR_M/Z 717.3646617
PK$SPLASH: splash10-0002-0597201000-7c223578f15b05401ca5
PK$NUM_PEAK: 332
PK$PEAK: m/z int. rel.int.
69.03211 11.0 11
81.05805 8.0 8
82.0646 10.0 10
89.04031 7.0 7
98.84628 8.0 8
109.06406 13.0 13
110.05373 9.0 9
124.06946 24.0 24
124.08767 14.0 14
124.73445 9.0 9
131.04906 11.0 11
135.06398 7.0 7
137.08142 22.0 22
138.0963 15.0 15
141.07756 8.0 8
146.09006 13.0 13
148.08168 7.0 7
149.04555 9.0 9
150.09291 15.0 15
153.0685 14.0 14
158.09106 13.0 13
159.34357 12.0 12
164.08975 8.0 8
164.71172 11.0 11
165.09286 9.0 9
167.07256 21.0 21
168.04012 12.0 12
168.04892 15.0 15
168.08121 590.0 589
168.09531 18.0 18
168.14209 7.0 7
169.01247 7.0 7
169.04962 7.0 7
169.06601 14.0 14
169.07851 125.0 125
169.08809 143.0 143
169.45872 7.0 7
169.69652 6.0 6
170.08362 7.0 7
170.09547 10.0 10
170.62354 9.0 9
173.4192 8.0 8
176.09996 13.0 13
176.10811 6.0 6
178.08075 17.0 17
178.12862 12.0 12
180.60619 8.0 8
182.09999 6.0 6
183.78802 11.0 11
184.0737 10.0 10
186.2122 10.0 10
188.09035 7.0 7
188.10434 16.0 16
195.06606 6.0 6
196.07533 533.0 532
197.07767 47.0 47
197.10843 7.0 7
198.08791 7.0 7
200.10831 28.0 28
202.08386 119.0 119
202.09525 21.0 21
203.08995 7.0 7
204.09897 83.0 83
205.73079 7.0 7
205.77133 13.0 13
206.08907 6.0 6
207.09779 9.0 9
212.06865 7.0 7
212.07643 10.0 10
214.12207 9.0 9
216.10115 28.0 28
216.11333 30.0 30
216.46896 7.0 7
223.08067 10.0 10
223.0963 20.0 20
224.11455 9.0 9
224.91144 7.0 7
225.11864 8.0 8
225.12788 11.0 11
227.24666 7.0 7
228.02625 6.0 6
228.05409 7.0 7
228.0699 33.0 33
228.10066 556.0 555
228.11351 117.0 117
228.14761 13.0 13
228.17694 8.0 8
229.09688 73.0 73
229.10564 45.0 45
229.12315 16.0 16
229.15398 15.0 15
230.10117 7.0 7
231.0925 7.0 7
231.10851 31.0 31
232.12518 13.0 13
233.14023 10.0 10
234.09143 6.0 6
237.10666 11.0 11
238.0779 11.0 11
238.10014 7.0 7
242.07939 6.0 6
242.8647 7.0 7
243.10487 23.0 23
243.12714 20.0 20
245.08778 22.0 22
245.10323 24.0 24
245.129 1000.0 999
246.12836 197.0 197
247.1275 9.0 9
250.0945 7.0 7
250.12534 13.0 13
252.0771 7.0 7
252.08693 7.0 7
252.1057 8.0 8
253.10532 7.0 7
253.1339 9.0 9
253.14873 10.0 10
256.15311 13.0 13
256.86746 6.0 6
257.11563 28.0 28
258.13745 8.0 8
258.14783 16.0 16
259.15457 7.0 7
260.16235 12.0 12
263.15372 12.0 12
264.09628 16.0 16
264.10822 9.0 9
264.1301 11.0 11
265.12567 10.0 10
267.1019 9.0 9
268.11105 7.0 7
268.1424 7.0 7
270.14603 8.0 8
272.08859 11.0 11
273.1597 7.0 7
275.10205 20.0 20
276.09814 8.0 8
277.13599 6.0 6
279.15573 11.0 11
281.12659 27.0 27
283.15433 10.0 10
286.12372 9.0 9
287.17706 41.0 41
287.1926 22.0 22
287.28165 11.0 11
288.17691 7.0 7
290.09927 13.0 13
290.13434 13.0 13
292.1402 12.0 12
294.14572 11.0 11
296.16321 7.0 7
297.10446 9.0 9
299.16742 11.0 11
300.11987 7.0 7
300.16315 7.0 7
301.13547 30.0 30
301.18182 9.0 9
302.08511 12.0 12
302.11636 7.0 7
302.13812 10.0 10
302.14926 10.0 10
302.20886 13.0 13
303.10034 11.0 11
303.13437 10.0 10
303.15826 32.0 32
303.23767 6.0 6
305.12534 8.0 8
306.15375 11.0 11
307.10355 12.0 12
308.15033 11.0 11
308.16934 18.0 18
309.18051 22.0 22
310.11777 6.0 6
310.1463 13.0 13
312.16986 11.0 11
316.16629 9.0 9
317.1322 29.0 29
319.13251 10.0 10
319.15164 16.0 16
320.10687 8.0 8
320.15439 41.0 41
321.14215 21.0 21
325.19339 8.0 8
326.16846 10.0 10
327.17105 10.0 10
329.14978 9.0 9
329.17105 7.0 7
331.14236 149.0 149
331.16891 8.0 8
331.19852 12.0 12
331.79852 6.0 6
332.14316 21.0 21
332.87677 6.0 6
333.15439 26.0 26
334.12729 11.0 11
335.17487 71.0 71
335.19342 25.0 25
336.11768 25.0 25
336.17093 14.0 14
336.18045 39.0 39
336.19473 22.0 22
337.16998 7.0 7
337.19827 30.0 30
337.71741 7.0 7
337.96075 7.0 7
338.20657 14.0 14
339.17398 21.0 21
339.21207 9.0 9
340.16757 9.0 9
344.28098 6.0 6
345.15823 17.0 17
346.13037 9.0 9
346.15878 9.0 9
346.3649 7.0 7
347.0892 8.0 8
347.10416 36.0 36
347.13522 644.0 643
347.17706 15.0 15
348.14246 178.0 178
349.07468 7.0 7
349.13266 19.0 19
349.19571 42.0 42
351.14847 13.0 13
351.18332 10.0 10
351.21396 7.0 7
357.11374 6.0 6
357.14987 70.0 70
357.16379 100.0 100
357.19894 13.0 13
358.15048 18.0 18
358.1676 29.0 29
359.18433 11.0 11
360.18265 8.0 8
363.16272 35.0 35
365.1727 20.0 20
365.18835 10.0 10
367.15216 6.0 6
373.15536 8.0 8
373.1752 15.0 15
379.11926 10.0 10
379.16306 70.0 70
379.17847 47.0 47
379.19626 19.0 19
379.25537 13.0 13
380.16772 82.0 82
380.19269 9.0 9
381.19797 13.0 13
382.16223 10.0 10
391.19751 10.0 10
392.22006 6.0 6
393.21317 7.0 7
403.00482 7.0 7
408.06183 9.0 9
411.00677 8.0 8
422.54083 17.0 17
427.22354 13.0 13
429.21375 21.0 21
432.67935 10.0 10
438.26483 9.0 9
439.23987 7.0 7
443.10632 10.0 10
446.2608 24.0 24
450.47607 13.0 13
455.21283 14.0 14
455.24722 8.0 8
455.26172 12.0 12
456.2778 9.0 9
457.23065 7.0 7
458.19608 7.0 7
458.25269 10.0 10
460.25259 8.0 8
461.21036 12.0 12
464.82019 7.0 7
465.21637 22.0 22
466.22549 24.0 24
470.22025 7.0 7
471.23254 9.0 9
472.26001 106.0 106
472.27441 56.0 56
473.21548 10.0 10
473.25653 58.0 58
474.28687 10.0 10
483.23688 9.0 9
483.27307 6.0 6
488.22937 12.0 12
490.25208 17.0 17
490.27573 87.0 87
491.24738 14.0 14
491.28406 18.0 18
492.25858 7.0 7
492.27997 9.0 9
496.25998 15.0 15
502.20966 10.0 10
503.19025 6.0 6
503.5979 7.0 7
508.26587 8.0 8
509.35977 8.0 8
511.20432 7.0 7
514.20337 9.0 9
515.12799 7.0 7
515.24146 6.0 6
536.35938 10.0 10
546.20667 9.0 9
557.22015 6.0 6
563.2937 7.0 7
638.31531 8.0 8
638.33228 8.0 8
667.31934 11.0 11
667.36218 16.0 16
668.30389 23.0 23
668.34521 6.0 6
683.30981 7.0 7
683.92395 6.0 6
684.3324 10.0 10
685.29749 33.0 33
685.3288 102.0 102
685.36993 15.0 15
686.30573 7.0 7
686.34235 80.0 80
686.37659 11.0 11
686.39355 8.0 8
687.33167 35.0 35
687.36676 8.0 8
689.3233 8.0 8
695.06219 6.0 6
699.3584 8.0 8
699.39008 9.0 9
700.3335 8.0 8
704.13306 6.0 6
717.32654 9.0 9
717.35089 6.0 6
717.38458 14.0 14
//