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MassBank Record: MSBNK-RIKEN_ReSpect-PT103030

N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide, N-Acetyl-D-glucosamine, D-GlcNAc, Marine Sweet, 2-Acetamido-2-deoxy-D-glucose; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT103030
RECORD_TITLE: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide, N-Acetyl-D-glucosamine, D-GlcNAc, Marine Sweet, 2-Acetamido-2-deoxy-D-glucose; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CH$NAME: N-Acetyl-D-glucosamine
CH$NAME: D-GlcNAc
CH$NAME: Marine Sweet
CH$NAME: 2-Acetamido-2-deoxy-D-glucose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C8H15NO6
CH$EXACT_MASS: 221.209
CH$SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)
CH$LINK: CAS 7512-17-6
CH$LINK: INCHIKEY OVRNDRQMDRJTHS-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 222.09773

PK$SPLASH: splash10-00di-7690000000-23d1b512f12f40910f53
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  73.0505 47.33 999
  121.0701 6.539 138
  126.0593 7.454 157
  138.0594 20.13 425
  148.9946 6.099 129
  207.0394 16.45 347
  221.0899 38.35 809
//

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