MassBank Record: BML00383



 Yohimbinic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML00383
RECORD_TITLE: Yohimbinic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
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 0.437

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-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev AC$MASS_SPECTROMETRY: COLLISION_GAS N2 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 3.216 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 339 MS$FOCUSED_ION: PRECURSOR_M/Z 339.1714 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0039000000-a94fd08976f6ba18e73e PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 136.3859 61 16 155.0743 59 15 267.143 28 7 277.1695 826 211 277.2205 47 12 277.241 21 5 277.9632 21 5 293.1645 159 41 293.1879 23 6 293.8227 42 11 295.1789 366 93 295.241 28 7 321.1561 322 82 321.1789 33 8 339.1704 3917 999 //