ACCESSION: MSBNK-Washington_State_Univ-BML82433
RECORD_TITLE: Matairesinol; LC-APCI-QTOF; MS; NEGATIVE
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 0.920

CH$NAME: Matairesinol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₂O₆
CH$EXACT_MASS: 358.141638
CH$SMILES: COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O
CH$IUPAC: InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
CH$LINK: CAS 580-72-3
CH$LINK: CHEMSPIDER 106491
CH$LINK: PUBCHEM CID:119205
CH$LINK: INCHIKEY MATGKVZWFZHCLI-LSDHHAIUSA-N
CH$LINK: COMPTOX DTXSID40920490

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 6.816
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0a4i-0009000000-0558ae5b1976ada73340
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
357.134356 483439 999
//