MassBank Record: BML82356



 Xylure; LC-ESI-QTOF; MS; NEGATIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML82356
RECORD_TITLE: Xylure; LC-ESI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.712

CH$NAME: Xylure CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H20N2O5Si CH$EXACT_MASS: 300.114148 CH$SMILES: C[Si](C)(C)C1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O CH$IUPAC: InChI=1S/C12H20N2O5Si/c1-20(2,3)9-5-14(12(18)13-11(9)17)10-4-7(16)8(6-15)19-10/h5,7-8,10,15-16H,4,6H2,1-3H3,(H,13,17,18) CH$LINK: CAS 70523-31-8 CH$LINK: CHEMSPIDER 2348146 CH$LINK: PUBCHEM CID:3092220 CH$LINK: INCHIKEY DZEOQTVJWBLBOT-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 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 5.249 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-0002-0090000000-60ba4c90019df2d69bb5 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 299.1068235 2267484 999 359.127404 139826 62 //