MassBank Record: KO002072



 N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002072
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:50 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: N-Acetylneuraminic acid CH$NAME: Neu5Ac CH$NAME: 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid 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 POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 310 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0abc-9800000000-67a11c139b1044b3932b PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 68.200 64356.5 448 69.400 19802.0 138 81.200 44554.5 310 83.800 39604.0 276 84.500 54455.5 379 91.900 143564.5 999 92.900 29703.0 207 93.200 14851.5 103 95.700 54455.5 379 98.100 29703.0 207 99.800 14851.5 103 104.100 69307.0 482 105.400 39604.0 276 106.200 103960.5 723 107.900 108911.0 758 120.800 44554.5 310 121.100 94059.5 655 135.900 24752.5 172 //