MassBank Record: BML80035

 (+)-Bicuculline; LC-ESI-QTOF; MS; POSITIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit ( \n

DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.533

CH$NAME: (+)-Bicuculline CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H17NO6 CH$EXACT_MASS: 367.105587 CH$SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 CH$IUPAC: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3 CH$LINK: CAS 485-49-4 CH$LINK: CHEMSPIDER 9820 CH$LINK: PUBCHEM CID:2376 CH$LINK: INCHIKEY IYGYMKDQCDOMRE-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-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 3.936 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-014i-0009000000-3fba033773455f685777 PK$NUM_PEAK: 2 PK$PEAK: m/z int. 368.1128765 935287 999 390.094818 7421 8 //