ACCESSION: MSBNK-RIKEN-PR301534
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$SPLASH: splash10-00di-0101049000-796ae00cdd6eccfede8c
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  112.04861 5.0 5
  144.06111 7.0 7
  145.06845 6.0 6
  175.10014 7.0 7
  176.10725 47.0 47
  191.09483 21.0 21
  192.10316 13.0 13
  192.11426 5.0 5
  193.10583 6.0 6
  203.0675 7.0 7
  204.09917 10.0 10
  206.11777 7.0 7
  218.12421 9.0 9
  250.09949 6.0 6
  255.14963 5.0 5
  261.05896 6.0 6
  265.0733 5.0 5
  283.13611 7.0 7
  373.13147 5.0 5
  379.56522 6.0 6
  381.16571 13.0 13
  381.19287 50.0 50
  382.17847 7.0 7
  382.19217 18.0 18
  386.17212 10.0 10
  397.15576 10.0 10
  399.1673 7.0 7
  401.18164 5.0 5
  406.98547 5.0 5
  415.17261 5.0 5
  415.98984 5.0 5
  427.19608 6.0 6
  431.21594 5.0 5
  433.22211 5.0 5
  446.22528 6.0 6
  448.2421 5.0 5
  456.2261 15.0 15
  486.22577 7.0 7
  486.26004 6.0 6
  508.20892 5.0 5
  509.23987 6.0 6
  523.27448 5.0 5
  534.18506 5.0 5
  536.22131 5.0 5
  549.23096 13.0 13
  549.25299 6.0 6
  560.23444 12.0 12
  561.24915 8.0 8
  562.26892 8.0 8
  577.22546 5.0 5
  580.27014 35.0 35
  581.2663 27.0 27
  581.29492 25.0 25
  584.27948 7.0 7
  591.27838 8.0 8
  591.29462 8.0 8
  592.21216 6.0 6
  592.24005 13.0 13
  592.26886 107.0 107
  592.2948 20.0 20
  593.26556 43.0 43
  593.29437 40.0 40
  594.27637 8.0 8
  594.29779 28.0 28
  595.28424 9.0 9
  611.23285 8.0 8
  623.22461 11.0 11
  623.31519 1000.0 999
//