MassBank Record: MSBNK-RIKEN-PR301782
ACCESSION: MSBNK-RIKEN-PR301782
RECORD_TITLE: Oxyacanthine; 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$NAME: Oxyacanthine
CH$COMPOUND_CLASS: Lignans, neolignans and related compounds
CH$FORMULA: C37H40N2O6
CH$EXACT_MASS: 608.735
CH$SMILES: COC1=C2OC3=C4C(CC5=CC=C(OC6=C(O)C=CC(C[C@H]7N(C)CCC(=C1)C7=C2)=C6)C=C5)N(C)CCC4=CC(OC)=C3OC
CH$IUPAC: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29?/m1/s1
CH$LINK: INCHIKEY
HGNHIFJNOKGSKI-FICMROCWSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.764483
AC$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$FOCUSED_ION: PRECURSOR_M/Z 609.2959135
PK$SPLASH: splash10-0a4i-0113069000-321c070821e393dac4f9
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
134.05977 5.0 5
135.08307 7.0 7
146.05812 6.0 6
146.09608 7.0 7
151.06963 8.0 8
161.05536 9.0 9
161.11308 8.0 8
165.07204 6.0 6
174.08656 16.0 16
175.08334 6.0 6
176.07451 7.0 7
176.09763 14.0 14
176.10765 31.0 31
177.08521 5.0 5
177.12018 8.0 8
187.11409 7.0 7
189.0811 7.0 7
189.10931 6.0 6
192.10301 22.0 22
205.08574 7.0 7
206.08301 6.0 6
208.1021 8.0 8
209.10237 5.0 5
213.05724 19.0 19
221.10522 6.0 6
222.11238 11.0 11
225.23221 6.0 6
229.43715 9.0 9
234.06345 6.0 6
234.10837 7.0 7
234.11784 6.0 6
235.07222 6.0 6
235.10378 6.0 6
236.13185 10.0 10
238.10172 7.0 7
250.09416 6.0 6
251.08247 7.0 7
251.11058 7.0 7
252.1176 5.0 5
265.09088 8.0 8
280.10233 14.0 14
281.12985 11.0 11
282.12518 5.0 5
283.11661 7.0 7
293.11041 6.0 6
296.09918 5.0 5
296.13107 6.0 6
310.1521 9.0 9
317.11081 6.0 6
325.76031 6.0 6
330.17056 5.0 5
334.1369 12.0 12
335.13483 9.0 9
339.10168 7.0 7
340.12433 7.0 7
346.14343 7.0 7
350.17838 6.0 6
352.13153 8.0 8
354.1712 6.0 6
355.17029 7.0 7
355.90634 6.0 6
357.13181 8.0 8
357.1568 8.0 8
358.14154 10.0 10
359.14865 6.0 6
359.16617 14.0 14
361.14529 6.0 6
366.19449 6.0 6
367.18973 6.0 6
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370.17203 6.0 6
371.13321 7.0 7
371.17218 9.0 9
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372.17139 5.0 5
379.19977 8.0 8
380.15863 8.0 8
381.15723 13.0 13
381.18192 28.0 28
381.20535 16.0 16
382.05643 6.0 6
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383.17545 9.0 9
384.18558 6.0 6
388.20438 6.0 6
391.3027 11.0 11
395.19659 7.0 7
396.17337 6.0 6
396.19363 8.0 8
397.16592 7.0 7
399.18674 6.0 6
399.41443 5.0 5
400.14307 5.0 5
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403.21381 7.0 7
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416.18744 8.0 8
445.13162 5.0 5
456.23801 6.0 6
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534.23047 6.0 6
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536.224 6.0 6
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537.21985 8.0 8
537.23853 6.0 6
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547.18707 7.0 7
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547.23096 18.0 18
547.25262 6.0 6
548.16724 5.0 5
548.20233 5.0 5
548.22003 11.0 11
549.20703 6.0 6
549.22314 6.0 6
552.17627 5.0 5
552.25568 7.0 7
561.2464 5.0 5
566.18866 8.0 8
566.20587 12.0 12
566.24933 88.0 88
566.29285 15.0 15
567.22632 10.0 10
567.25836 27.0 27
567.27795 12.0 12
568.13312 7.0 7
568.26263 14.0 14
570.28613 13.0 13
577.24115 6.0 6
577.2821 9.0 9
578.22174 41.0 41
578.23962 57.0 57
578.25989 106.0 106
578.47064 7.0 7
579.24951 85.0 85
579.27417 36.0 36
580.22308 5.0 5
580.25378 6.0 6
580.27966 16.0 16
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607.13025 6.0 6
608.31567 8.0 8
608.92633 12.0 12
609.13855 9.0 9
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609.22571 39.0 39
609.29236 1000.0 999
609.3609 5.0 5
//