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MassBank Record: BML81726

N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxamide; LC-ESI-QTOF; MS; NEGATIVE

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

ACCESSION: BML81726
RECORD_TITLE: N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxamide; LC-ESI-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 0.393

CH$NAME: N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H18N2O6
CH$EXACT_MASS: 298.116486
CH$SMILES: COC1=CC=CC(=C1)C(=O)NNC2C(C(C(O2)CO)O)O
CH$IUPAC: InChI=1S/C13H18N2O6/c1-20-8-4-2-3-7(5-8)12(19)14-15-13-11(18)10(17)9(6-16)21-13/h2-5,9-11,13,15-18H,6H2,1H3,(H,14,19)
CH$LINK: CHEMSPIDER 2370578
CH$LINK: PUBCHEM CID:3116836
CH$LINK: INCHIKEY IICZVACQCLOELP-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 2.896
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0002-0090000000-1b2fac35a20d6acdb80e
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  297.1092235 40851 999
//

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