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MassBank Record: BML81756

N-Acetylneuraminic acid methyl ester 1; LC-ESI-QTOF; MS; NEGATIVE

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

ACCESSION: BML81756
RECORD_TITLE: N-Acetylneuraminic acid methyl ester 1; 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 0.052

CH$NAME: N-Acetylneuraminic acid methyl ester 1
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H21NO9
CH$EXACT_MASS: 323.121631
CH$SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)OC)O)O
CH$IUPAC: InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)
CH$LINK: CAS 50998-13-5
CH$LINK: CHEMSPIDER 2628120
CH$LINK: PUBCHEM CID:3383006
CH$LINK: INCHIKEY BKZQMWNJESHHSA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30391978

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 0.384
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0089-0009000000-b2ab96769db972dda113
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  322.1143235 1878 595
  382.134904 3154 999
//

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