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MassBank Record: MSBNK-RIKEN_ReSpect-PT204740

Neuraminic acid N-acetate, Lactaminic acid, 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid, 5-Acetylamino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic Acid, N-acetylneuraminic acid, (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid, NANA, N-Acetylneuraminate, NAN, Sialic acid, Aceneuramic Acid, Neu5Ac; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT204740
RECORD_TITLE: Neuraminic acid N-acetate, Lactaminic acid, 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid, 5-Acetylamino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic Acid, N-acetylneuraminic acid, (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid, NANA, N-Acetylneuraminate, NAN, Sialic acid, Aceneuramic Acid, Neu5Ac; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: Neuraminic acid N-acetate
CH$NAME: Lactaminic acid
CH$NAME: 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid
CH$NAME: 5-Acetylamino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic Acid
CH$NAME: N-acetylneuraminic acid
CH$NAME: (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CH$NAME: NANA
CH$NAME: N-Acetylneuraminate
CH$NAME: NAN
CH$NAME: Sialic acid
CH$NAME: Aceneuramic Acid
CH$NAME: Neu5Ac
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Neuraminic acid
CH$FORMULA: C11H19NO9
CH$EXACT_MASS: 309.271
CH$SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)
CH$LINK: CAS 131-48-6
CH$LINK: INCHIKEY SQVRNKJHWKZAKO-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 NEGATIVE
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 308.09818

PK$SPLASH: splash10-000i-9101000000-414a443735e30e3f2c16
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  87.0093 779.9 999
  98.0612 138.7 178
  170.0458 129.4 166
  308.0982 109.6 140
//

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