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MassBank Record: BML80320

3,4,6-Tri-O-acetyl-D-galactal; LC-ESI-QTOF; MS; POSITIVE

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

ACCESSION: BML80320
RECORD_TITLE: 3,4,6-Tri-O-acetyl-D-galactal; LC-ESI-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 0.781

CH$NAME: 3,4,6-Tri-O-acetyl-D-galactal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O7
CH$EXACT_MASS: 272.089603
CH$SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H](C=CO1)OC(=O)C)OC(=O)C
CH$IUPAC: InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12-/m1/s1
CH$LINK: CAS 4098-06-0
CH$LINK: CHEMSPIDER 555496
CH$LINK: PUBCHEM CID:640125
CH$LINK: INCHIKEY LLPWGHLVUPBSLP-IJLUTSLNSA-N
CH$LINK: COMPTOX DTXSID50193976

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 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 5.754
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0002-0090000000-7176eef2e87a8fa9c4b9
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  295.078818 214460 999
//

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