MassBank Record: PR301518

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(S,S)-(+)-Tetrandrine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR301518
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-SA NC
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: 622.761999999999943611328490078449249267578125
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$FOCUSED_ION: PRECURSOR_M/Z 623.3115635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0101049000-fbe2ce8e2d8943f25bf2
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  165.09296 5.0 5
  175.09886 10.0 10
  176.1032 21.0 21
  177.11736 6.0 6
  190.09271 9.0 9
  191.08809 15.0 15
  191.09673 23.0 23
  192.09583 16.0 16
  192.10278 16.0 16
  204.10165 8.0 8
  213.08905 6.0 6
  217.10359 6.0 6
  227.10619 8.0 8
  324.16455 7.0 7
  334.14215 6.0 6
  336.15979 7.0 7
  355.14029 6.0 6
  355.19754 7.0 7
  365.20346 6.0 6
  381.17001 15.0 15
  381.18576 42.0 42
  381.20139 14.0 14
  382.17084 11.0 11
  382.18958 16.0 16
  389.03012 9.0 9
  396.20291 9.0 9
  400.21362 6.0 6
  401.20724 10.0 10
  424.168 5.0 5
  489.23566 6.0 6
  519.20209 8.0 8
  548.26587 9.0 9
  549.21808 8.0 8
  549.25671 5.0 5
  550.25031 7.0 7
  560.23053 13.0 13
  560.24902 7.0 7
  561.22131 21.0 21
  561.24628 15.0 15
  562.22284 7.0 7
  562.23737 8.0 8
  562.2702 5.0 5
  580.2182 7.0 7
  580.27228 99.0 99
  581.27368 48.0 48
  582.25513 9.0 9
  586.73364 12.0 12
  591.26801 9.0 9
  591.30011 11.0 11
  592.21222 15.0 15
  592.24213 37.0 37
  592.27655 92.0 92
  593.24664 8.0 8
  593.28546 37.0 37
  594.27435 20.0 20
  594.30298 8.0 8
  609.32495 6.0 6
  623.1969 10.0 10
  623.24078 16.0 16
  623.3136 1000.0 999
//