MassBank Record: BML80097

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(S,S)-(+)-Tetrandrine; LC-APCI-QTOF; MS; POSITIVE
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: BML80097
RECORD_TITLE: (S,S)-(+)-Tetrandrine; LC-APCI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.689

CH$NAME: (S,S)-(+)-Tetrandrine CH$COMPOUND_CLASS: N/A CH$FORMULA: C38H42N2O6 CH$EXACT_MASS: 622.304287 CH$SMILES: CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC CH$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$LINK: CAS 518-34-3 CH$LINK: CHEMSPIDER 65868 CH$LINK: PUBCHEM CID:73078 CH$LINK: INCHIKEY WVTKBKWTSCPRNU-KYJUHHDHSA-N CH$LINK: COMPTOX DTXSID10178062
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.076 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-00di-0000009000-4b8068e0b260ae6ba0e6 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 623.3115765 4776165 999 //