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MassBank Record: MSBNK-RIKEN_ReSpect-PS047402

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, NANA, N-Acetylneuraminate, NAN, Sialic acid, Aceneuramic Acid, Neu5Ac; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS047402
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, NANA, N-Acetylneuraminate, NAN, Sialic acid, Aceneuramic Acid, Neu5Ac; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, A0812.
COMMENT: PRIMe compound in-house ID H0071
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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: 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: KEGG C00270
CH$LINK: PUBCHEM CID:439197
CH$LINK: INCHIKEY SQVRNKJHWKZAKO-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 310.32

PK$SPLASH: splash10-00di-0291000000-d3fcefac0c79064b6e6d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  60.0 2798.0 58
  103.0 2019.0 42
  126.0 2414.0 50
  154.0 1995.0 41
  166.0 2442.0 51
  167.0 7824.0 162
  172.0 2560.0 53
  179.0 1953.0 40
  195.0 1680.0 35
  197.0 2143.0 44
  214.0 1623.0 34
  215.0 3639.0 75
  232.0 3360.0 70
  273.0 8926.0 185
  274.0 48184.0 999
  275.0 3525.0 73
  291.0 1803.0 37
  292.0 11651.0 242
  309.0 4923.0 102
  310.0 6871.0 142
//

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