ACCESSION: MSBNK-Washington_State_Univ-BML80715
RECORD_TITLE: alpha-Codeimethine; 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 0.478

CH$NAME: alpha-Codeimethine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₃NO₃
CH$EXACT_MASS: 313.167794
CH$SMILES: CN(C)CCC12C3C=CC(C1OC4=C(C=CC(=C24)C=C3)OC)O
CH$IUPAC: InChI=1S/C19H23NO3/c1-20(2)11-10-19-13-6-4-12-5-9-15(22-3)17(16(12)19)23-18(19)14(21)8-7-13/h4-9,13-14,18,21H,10-11H2,1-3H3
CH$LINK: CAS 23950-06-3
CH$LINK: CHEMSPIDER 2640438
CH$LINK: PUBCHEM CID:3395837
CH$LINK: INCHIKEY ZOCTZZQDDXGIRB-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 3.506
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-03di-0009000000-43e773779dbe14285f81
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
314.1750765 811066 999
336.157018 18091 22
//