MassBank Record: KO000034



 N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000034
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A018

CH$NAME: N-Acetylneuraminate CH$NAME: 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid CH$NAME: N-Acetylneuraminic acid CH$NAME: Neu5Ac CH$COMPOUND_CLASS: N/A CH$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$LINK: CHEBI 17012 CH$LINK: KEGG C00270 CH$LINK: NIKKAJI J10.009I CH$LINK: PUBCHEM SID:3568
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 308 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0009000000-cf3e28d6a72c1b21b9cb PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 59.000 2168319.0 21 59.900 227723.0 2 87.100 5663372.0 55 92.900 54455.5 1 96.700 14851.5 1 100.300 19802.0 1 117.100 24752.5 1 119.000 1143565.5 11 142.300 44554.5 1 159.800 128713.0 1 170.100 2069309.0 20 196.900 54455.5 1 201.800 74257.5 1 210.300 59406.0 1 220.400 2693072.0 26 226.100 158416.0 2 230.500 29703.0 1 247.500 207921.0 2 248.100 1178219.0 11 263.900 64356.5 1 271.900 24752.5 1 276.000 29703.0 1 285.800 34653.5 1 290.200 2866339.5 28 308.000 23009924.0 224 308.300 102792182.0 999 //