MassBank Record: BML82356

Home Search Record Index Data Privacy Imprint


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

ACCESSION: BML82356
RECORD_TITLE: Xylure; LC-ESI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (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 0.712

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 //