ACCESSION: MSBNK-Washington_State_Univ-BML81565
RECORD_TITLE: Lagochiline; 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 1.143

CH$NAME: Lagochiline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₆O₅
CH$EXACT_MASS: 356.256274
CH$SMILES: CC1CCC2C(C13CCC(O3)(CCO)CO)(CCC(C2(C)CO)O)C
CH$IUPAC: InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3
CH$LINK: CHEMSPIDER 2723774
CH$LINK: PUBCHEM CID:3482911
CH$LINK: INCHIKEY XYPPDQHBNJURHU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30392905

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 8.375
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-004i-0009000000-c1379ffd98d77f77c167
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
357.2635765 179116 463
379.245518 386886 999
//