ACCESSION: MSBNK-Washington_State_Univ-BML80725
RECORD_TITLE: Ammodendrine; LC-ESI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (Created 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 0.317

CH$NAME: Ammodendrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₀N₂O
CH$EXACT_MASS: 208.157563
CH$SMILES: CC(=O)N1CCCC(=C1)C2CCCCN2
CH$IUPAC: InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3
CH$LINK: CAS 494-15-5
CH$LINK: CHEMSPIDER 97269
CH$LINK: PUBCHEM CID:108191
CH$LINK: INCHIKEY APKLQIQRPUDADG-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 2.325
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0a4i-0090000000-b7b82bd7d11d4b84a08b
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
209.1648765 1490672 999
231.146818 39109 26
//