ACCESSION: MSBNK-Washington_State_Univ-BML80015
RECORD_TITLE: (-)-Eseroline; 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 0.272

CH$NAME: (-)-Eseroline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈N₂O
CH$EXACT_MASS: 218.141913
CH$SMILES: C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)O)C)C
CH$IUPAC: InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1
CH$LINK: CAS 104015-29-4
CH$LINK: CHEMSPIDER 5145993
CH$LINK: PUBCHEM CID:119198
CH$LINK: INCHIKEY HKGWQUVGHPDEBZ-OLZOCXBDSA-N
CH$LINK: COMPTOX DTXSID30891448

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 2.003
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-014i-0090000000-ce7e24aaee75bde55791
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
219.1491765 248767 999
//