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MassBank Record: PS047408

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: PS047408
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 308.31

PK$SPLASH: splash10-000i-9200000000-79c1df33c449e854dd0a
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  86.0 14992.0 220
  87.0 67982.0 999
  169.0 5522.0 81
  170.0 14750.0 217
//

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