MassBank Record: KO002068



 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: KO002068
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 310 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-1194000000-962b2f41a66d3497bb2c PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 73.900 19802.0 14 88.100 277228.0 201 104.100 19802.0 14 121.000 69307.0 50 127.900 29703.0 22 152.100 79208.0 57 154.300 9901.0 7 169.700 39604.0 29 177.800 24752.5 18 185.400 24752.5 18 199.200 94059.5 68 206.200 113861.5 83 211.100 49505.0 36 212.200 123762.5 90 220.600 19802.0 14 228.000 39604.0 29 234.300 99010.0 72 250.200 207921.0 151 261.100 445545.0 323 274.700 212871.5 155 275.400 79208.0 57 278.500 341584.5 248 292.200 267327.0 194 293.400 549505.5 399 310.500 1376239.0 999 //