ACCESSION: MSBNK-RIKEN-PR301510
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$SPLASH: splash10-00di-0001019000-985cb7ed898e44147341
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  146.09912 7.0 7
  159.08131 6.0 6
  160.07785 6.0 6
  174.06029 6.0 6
  174.09723 12.0 12
  176.11217 12.0 12
  190.08592 11.0 11
  192.10292 13.0 13
  227.1053 11.0 11
  278.12485 5.0 5
  279.09998 7.0 7
  289.134 5.0 5
  295.09265 6.0 6
  295.12402 6.0 6
  310.12192 6.0 6
  312.1611 46.0 46
  312.66907 10.0 10
  321.95398 6.0 6
  365.1676 7.0 7
  381.17679 20.0 20
  381.19113 40.0 40
  533.90033 6.0 6
  537.23169 7.0 7
  545.21442 6.0 6
  546.20557 5.0 5
  549.23059 5.0 5
  550.2428 8.0 8
  552.21942 6.0 6
  560.24579 10.0 10
  562.24066 13.0 13
  577.23157 5.0 5
  578.27539 6.0 6
  580.27844 29.0 29
  581.29211 19.0 19
  592.25763 8.0 8
  592.27576 27.0 27
  592.3158 5.0 5
  593.25098 8.0 8
  595.30725 5.0 5
  599.3017 5.0 5
  623.22406 23.0 23
  623.26825 38.0 38
  623.31104 1000.0 999
//