MassBank Record: MSBNK-RIKEN-PR301537
ACCESSION: MSBNK-RIKEN-PR301537
RECORD_TITLE: (S,S)-(+)-Tetrandrine; 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$NAME: (S,S)-(+)-Tetrandrine
CH$COMPOUND_CLASS: Lignans, neolignans and related compounds
CH$FORMULA: C38H42N2O6
CH$EXACT_MASS: 622.762
CH$SMILES: COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=CC(OC)=C(OC6=C7[C@H](CC(C=C1)=C2)N(C)CCC7=CC(OC)=C6OC)C=C45)C=C3
CH$IUPAC: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
CH$LINK: INCHIKEY
WVTKBKWTSCPRNU-KYJUHHDHSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.186433
AC$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$FOCUSED_ION: PRECURSOR_M/Z 623.3115635
PK$SPLASH: splash10-00e9-0849120000-52d57573fb51136d3eaf
PK$NUM_PEAK: 311
PK$PEAK: m/z int. rel.int.
91.03043 16.0 16
99.04119 13.0 13
104.05827 12.0 12
124.07461 18.0 18
130.07648 14.0 14
131.049 13.0 13
134.07396 29.0 29
137.05948 14.0 14
137.06718 20.0 20
143.05753 18.0 18
144.05948 19.0 19
145.0901 24.0 24
146.07608 13.0 13
146.09532 73.0 73
146.10573 28.0 28
147.07715 28.0 28
148.11174 13.0 13
151.07845 30.0 30
152.08214 15.0 15
159.07697 25.0 25
159.11072 16.0 16
160.04604 13.0 13
160.06851 18.0 18
160.08475 35.0 35
160.11653 26.0 26
161.05997 47.0 47
161.08232 18.0 18
161.08932 14.0 14
162.08119 30.0 30
162.09085 89.0 89
162.09846 28.0 28
163.06918 18.0 18
163.09523 12.0 12
168.09392 16.0 16
172.07861 16.0 16
172.41805 13.0 13
173.06068 18.0 18
173.08815 35.0 35
173.11182 14.0 14
174.05594 33.0 33
174.07227 31.0 31
174.09186 1000.0 999
174.13943 12.0 12
175.07637 34.0 34
175.09177 106.0 106
175.10036 84.0 84
176.07065 13.0 13
176.10907 187.0 187
177.08371 21.0 21
177.11325 47.0 47
178.07782 31.0 31
178.09334 47.0 47
179.06703 16.0 16
179.09106 14.0 14
188.077 33.0 33
189.10645 18.0 18
189.11613 30.0 30
190.08897 110.0 110
191.08501 40.0 40
191.09712 80.0 80
191.12164 22.0 22
192.10217 89.0 89
193.09914 17.0 17
195.07718 12.0 12
199.11044 22.0 22
201.83963 13.0 13
204.06395 16.0 16
204.10294 78.0 78
205.10089 13.0 13
206.09848 21.0 21
206.12462 16.0 16
209.06342 16.0 16
209.10725 16.0 16
210.06477 13.0 13
211.07454 13.0 13
212.32993 13.0 13
219.1409 14.0 14
222.09779 21.0 21
222.41174 13.0 13
224.11755 20.0 20
225.04791 18.0 18
225.08124 14.0 14
226.11101 15.0 15
227.10892 57.0 57
234.07127 18.0 18
235.07036 27.0 27
236.09575 24.0 24
238.05301 16.0 16
238.09972 25.0 25
239.10664 28.0 28
240.10265 15.0 15
240.11731 27.0 27
240.1725 15.0 15
241.12016 42.0 42
244.07086 18.0 18
245.05939 15.0 15
246.10371 25.0 25
248.45622 15.0 15
249.09099 44.0 44
249.10245 15.0 15
250.09831 29.0 29
251.06169 15.0 15
251.07726 31.0 31
251.1037 45.0 45
251.11751 13.0 13
253.0896 14.0 14
253.12509 22.0 22
254.11562 16.0 16
254.96094 13.0 13
260.07117 13.0 13
264.0665 14.0 14
264.11694 19.0 19
265.07147 15.0 15
265.12726 21.0 21
269.11133 34.0 34
269.1239 33.0 33
270.15274 12.0 12
274.08929 13.0 13
277.0524 21.0 21
278.11935 36.0 36
279.08426 12.0 12
280.10632 32.0 32
280.11661 19.0 19
281.08572 14.0 14
281.0986 13.0 13
282.09186 37.0 37
283.08817 25.0 25
290.09183 12.0 12
292.10019 13.0 13
293.11078 14.0 14
294.12347 59.0 59
294.14783 15.0 15
295.1055 21.0 21
295.12897 23.0 23
296.13239 15.0 15
299.14377 13.0 13
303.09451 12.0 12
304.09308 14.0 14
305.10138 69.0 69
306.15192 29.0 29
307.12265 14.0 14
307.13275 15.0 15
308.10605 20.0 20
308.12039 15.0 15
309.14145 12.0 12
310.12064 14.0 14
310.13846 19.0 19
310.15488 18.0 18
310.97391 17.0 17
311.12 30.0 30
312.14941 15.0 15
313.12711 15.0 15
320.13309 49.0 49
321.13904 12.0 12
321.17331 13.0 13
321.81784 12.0 12
322.11386 36.0 36
322.13458 13.0 13
322.64462 12.0 12
323.11588 30.0 30
323.13162 14.0 14
323.14114 14.0 14
324.11621 23.0 23
325.12845 40.0 40
332.1131 14.0 14
333.13223 20.0 20
335.10574 55.0 55
335.12695 18.0 18
335.14563 24.0 24
336.11859 18.0 18
337.1456 12.0 12
338.10822 12.0 12
338.1333 30.0 30
339.11542 14.0 14
339.13589 12.0 12
340.16782 21.0 21
341.10965 14.0 14
341.14377 15.0 15
341.4389 15.0 15
342.15726 24.0 24
342.17355 13.0 13
343.13858 19.0 19
344.51596 15.0 15
346.13766 14.0 14
347.12814 14.0 14
348.14508 13.0 13
348.16788 14.0 14
349.13422 13.0 13
349.1593 36.0 36
349.17307 16.0 16
350.1138 12.0 12
350.13574 41.0 41
351.1376 30.0 30
353.1568 67.0 67
354.14566 13.0 13
355.14694 14.0 14
356.13086 25.0 25
356.14722 20.0 20
357.14792 13.0 13
358.13052 13.0 13
359.15363 16.0 16
362.36499 13.0 13
363.14355 17.0 17
363.18365 13.0 13
364.16748 69.0 69
365.15353 53.0 53
365.18173 57.0 57
366.1525 66.0 66
369.13397 13.0 13
371.11023 16.0 16
372.15839 21.0 21
373.13907 16.0 16
376.17685 18.0 18
379.07587 16.0 16
381.13431 16.0 16
381.14819 33.0 33
381.17847 568.0 567
381.19357 275.0 275
382.1337 13.0 13
382.17923 124.0 124
383.13458 12.0 12
383.16647 15.0 15
383.18408 18.0 18
383.20621 12.0 12
384.12863 14.0 14
384.14606 49.0 49
384.17245 52.0 52
385.15247 27.0 27
386.04794 12.0 12
386.17267 24.0 24
393.13199 12.0 12
398.16385 13.0 13
399.15927 12.0 12
400.15726 13.0 13
400.20663 12.0 12
402.1369 12.0 12
404.16248 12.0 12
411.16019 13.0 13
412.13257 13.0 13
412.14783 15.0 15
412.16614 14.0 14
412.2135 17.0 17
413.12183 16.0 16
414.19788 17.0 17
415.15533 17.0 17
415.22952 14.0 14
423.18164 13.0 13
426.17032 15.0 15
429.18341 16.0 16
431.20758 12.0 12
437.1618 14.0 14
442.21255 18.0 18
443.21313 16.0 16
444.12839 21.0 21
445.2244 13.0 13
462.15906 14.0 14
472.18542 21.0 21
485.24091 21.0 21
492.1864 17.0 17
493.21927 14.0 14
501.20938 17.0 17
501.24185 13.0 13
503.12979 18.0 18
503.18808 30.0 30
505.21619 29.0 29
507.20578 21.0 21
516.12842 16.0 16
516.19373 30.0 30
517.1994 13.0 13
518.2149 18.0 18
519.20251 13.0 13
519.2182 13.0 13
520.19006 12.0 12
520.22058 17.0 17
521.83435 13.0 13
522.20984 13.0 13
530.18939 56.0 56
530.20648 15.0 15
531.16943 13.0 13
532.22137 25.0 25
534.20502 12.0 12
535.22919 14.0 14
536.22156 23.0 23
544.22296 18.0 18
546.22247 14.0 14
546.30188 21.0 21
548.23328 12.0 12
548.27655 12.0 12
549.24194 38.0 38
551.23029 28.0 28
557.87177 15.0 15
560.24774 48.0 48
560.27588 14.0 14
562.1972 13.0 13
563.14539 17.0 17
563.17163 13.0 13
563.23975 13.0 13
564.24933 44.0 44
566.25964 16.0 16
567.26849 16.0 16
576.24268 22.0 22
577.21875 14.0 14
577.25269 38.0 38
577.27319 15.0 15
578.2323 12.0 12
579.28937 41.0 41
585.85449 15.0 15
593.25732 12.0 12
607.271 72.0 72
608.28833 16.0 16
623.29779 17.0 17
//
