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MassBank Record: BML82357

Xylure; LC-APCI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML82357
RECORD_TITLE: Xylure; LC-APCI-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 0.718

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-APCI-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 5.320
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0009000000-e1b41f9496fe5f2491a0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  301.1213765 462610 999
//

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