MassBank Record: MSBNK-RIKEN-PR310447
ACCESSION: MSBNK-RIKEN-PR310447
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: Annotation level-1
CH$NAME: (S,S)-(+)-Tetrandrine
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C38H42N2O6
CH$EXACT_MASS: 622.762
CH$SMILES: COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4
CH$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
CH$LINK: INCHIKEY
WVTKBKWTSCPRNU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.19
AC$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$FOCUSED_ION: PRECURSOR_M/Z 623.31156
PK$SPLASH: splash10-00di-0001029000-e2a26052ae281d9971c4
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
121.04697 20.0 3
122.06618 18.0 3
125.06108 20.0 3
145.08813 19.0 3
147.10895 17.0 2
149.06113 18.0 3
159.08075 32.0 5
163.07903 22.0 3
171.07663 22.0 3
174.08629 67.0 10
175.08202 57.0 8
176.08788 30.0 4
176.10754 17.0 2
176.1156 35.0 5
177.09161 19.0 3
189.09583 17.0 2
191.09341 141.0 21
192.09685 52.0 8
193.09619 18.0 3
204.0759 18.0 3
204.09265 19.0 3
205.08112 18.0 3
205.0974 32.0 5
205.10617 18.0 3
206.06749 17.0 2
220.10315 24.0 4
225.09639 27.0 4
228.14287 26.0 4
232.79634 20.0 3
235.07935 20.0 3
250.10265 20.0 3
250.12802 18.0 3
250.72385 18.0 3
253.12502 21.0 3
255.12096 30.0 4
270.26221 32.0 5
271.13815 21.0 3
277.11942 24.0 4
281.10397 19.0 3
282.16269 29.0 4
294.13034 22.0 3
298.09885 17.0 2
307.08594 26.0 4
307.12827 18.0 3
308.15198 23.0 3
309.10355 61.0 9
309.11157 25.0 4
309.14236 20.0 3
312.13394 22.0 3
316.47974 20.0 3
318.40115 23.0 3
321.09976 20.0 3
323.14627 27.0 4
329.14832 19.0 3
330.10934 20.0 3
338.12247 29.0 4
338.1651 25.0 4
348.18948 25.0 4
349.14865 21.0 3
350.00531 22.0 3
350.16553 18.0 3
355.189 23.0 3
357.13327 24.0 4
365.18073 19.0 3
366.14743 33.0 5
367.15814 20.0 3
369.15814 25.0 4
377.15674 20.0 3
381.14575 45.0 7
381.1752 275.0 40
381.18674 174.0 25
381.20151 23.0 3
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382.18091 20.0 3
382.19824 34.0 5
383.14655 39.0 6
383.16977 25.0 4
383.20151 25.0 4
384.42407 17.0 2
385.1416 28.0 4
386.15225 18.0 3
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399.14999 38.0 6
400.20963 24.0 4
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408.15314 21.0 3
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426.54538 21.0 3
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442.21722 19.0 3
447.39798 32.0 5
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518.1792 20.0 3
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552.27313 17.0 2
553.29706 23.0 3
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562.26709 18.0 3
564.25354 22.0 3
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565.26495 21.0 3
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577.25177 26.0 4
577.27655 21.0 3
578.28125 18.0 3
579.79962 21.0 3
580.03229 20.0 3
580.22656 40.0 6
580.2655 137.0 20
581.25507 20.0 3
581.27307 49.0 7
581.29028 35.0 5
582.39313 24.0 4
589.25891 27.0 4
592.23242 35.0 5
592.25269 161.0 24
592.27594 165.0 24
592.31049 18.0 3
593.21716 21.0 3
593.255 74.0 11
593.2785 101.0 15
594.26251 20.0 3
594.29382 37.0 5
594.81311 18.0 3
606.21912 17.0 2
609.24237 18.0 3
610.09448 17.0 2
610.2915 21.0 3
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622.83069 20.0 3
623.24194 97.0 14
623.31274 6830.0 999
623.3689 40.0 6
//