MassBank Record: KO000037



 N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000037
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 308 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-94077344f1a2732e6e52 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 41.200 84158.5 3 43.200 950496.0 32 54.900 24752.5 1 56.400 128713.0 4 58.100 123762.5 4 59.200 3034656.5 101 59.900 321782.5 11 71.000 613862.0 20 82.200 103960.5 3 82.500 89109.0 3 84.100 212871.5 7 87.300 30059436.0 999 89.000 242574.5 8 91.400 29703.0 1 91.900 29703.0 1 92.900 108911.0 4 95.800 34653.5 1 98.100 8955454.5 298 100.100 925743.5 31 100.500 158416.0 5 107.000 59406.0 2 108.200 138614.0 5 110.300 89109.0 3 119.300 123762.5 4 126.000 321782.5 11 150.500 19802.0 1 155.300 59406.0 2 168.000 178218.0 6 170.200 470297.5 16 210.100 44554.5 1 247.900 79208.0 3 //