ACCESSION: MSBNK-RIKEN-PR100695
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: N-Acetylneuraminic acid
CH$NAME: NAN
CH$NAME: NANA
CH$NAME: Neu5Ac
CH$NAME: Lactaminic acid
CH$NAME: Sialic acid
CH$NAME: 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid
CH$NAME: Neuraminic acid N-acetate
CH$NAME: Aceneuramic Acid
CH$NAME: 5-Acetylamino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic Acid
CH$NAME: N-Acetylneuraminate
CH$NAME: N-acetylneuraminic acid,Type IV-S,Synthetic
CH$COMPOUND_CLASS: Neuraminic acids
CH$FORMULA: C₁₁H₁₉NO₉
CH$EXACT_MASS: 309.10598
CH$SMILES: OCC(O)C(O)C([H])(O1)C(NC(C)=O)C(O)CC(O)(C(O)=O)1
CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1
CH$LINK: CAS 131-48-6
CH$LINK: CHEMSPIDER 388337
CH$LINK: KAPPAVIEW KPC00806
CH$LINK: KEGG C00270
CH$LINK: KNAPSACK C00019584
CH$LINK: PUBCHEM CID:439197
CH$LINK: INCHIKEY SQVRNKJHWKZAKO-LUWBGTNYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 308.09818
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
//