MassBank Record: BML82362



 Yohimbinic acid; LC-APCI-QTOF; MS; POSITIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML82362
RECORD_TITLE: Yohimbinic acid; LC-APCI-QTOF; MS; POSITIVE
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
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.442

CH$NAME: Yohimbinic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H24N2O3 CH$EXACT_MASS: 340.178693 CH$SMILES: C1CC(C(C2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45)C(=O)O)O CH$IUPAC: InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25) CH$LINK: CAS 207801-27-2 CH$LINK: CHEMSPIDER 547862 CH$LINK: PUBCHEM CID:630921 CH$LINK: INCHIKEY AADVZSXPNRLYLV-UHFFFAOYSA-N
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 3.256 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-0006-0009000000-46f08324e2b8a334ef42 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 341.1859765 26494 999 //