ACCESSION: MSBNK-RIKEN_ReSpect-PS047602
RECORD_TITLE: 2-Acetamido-2-deoxy-D-mannopyranose, ManNAc, N-Acetyl-D-mannosaminide, N-acetyl-D-mannosamine; 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, A8176.
COMMENT: PRIMe compound in-house ID H0073
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$NAME: 2-Acetamido-2-deoxy-D-mannopyranose
CH$NAME: ManNAc
CH$NAME: N-Acetyl-D-mannosaminide
CH$NAME: N-acetyl-D-mannosamine
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 3615-17-6
CH$LINK: KEGG C00645
CH$LINK: PUBCHEM CID:439281
CH$LINK: INCHIKEY OVRNDRQMDRJTHS-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 222.27

PK$SPLASH: splash10-004r-0900000000-537a6a67bb374e47de41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  84.0 1959.0 38
  98.0 2227.0 43
  125.0 5799.0 111
  126.0 52095.0 999
  137.0 4068.0 78
  138.0 28356.0 544
  144.0 9960.0 191
  168.0 5514.0 106
  185.0 2123.0 41
  186.0 11748.0 225
  204.0 6255.0 120
//