MassBank Record: KO003009



 N-Glycolylneuraminic 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: KO003009
RECORD_TITLE: N-Glycolylneuraminic 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 G062

CH$NAME: N-Glycolylneuraminate CH$NAME: N-Glycoloyl-neuraminate CH$NAME: NeuNGc CH$NAME: N-Glycolylneuraminic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H19NO10 CH$EXACT_MASS: 325.10090 CH$SMILES: OCC(=O)N[C@H]([C@@H](O)1)[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(O)=O)C1 CH$IUPAC: InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 CH$LINK: KEGG C03410 CH$LINK: PUBCHEM SID:6239
AC$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$FOCUSED_ION: PRECURSOR_M/Z 326 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a6s-2119000000-80aa31ef23a044b866c0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 82.200 79208.0 30 96.000 24752.5 9 99.900 1648516.5 629 109.500 34653.5 13 110.500 59406.0 23 113.800 108911.0 42 121.900 227723.0 87 128.300 49505.0 19 130.800 44554.5 17 138.700 9901.0 4 146.000 14851.5 6 152.400 89109.0 34 167.000 39604.0 15 171.900 29703.0 11 179.000 64356.5 25 182.900 99010.0 38 188.400 59406.0 23 217.300 39604.0 15 227.200 39604.0 15 234.100 59406.0 23 236.000 14851.5 6 249.200 49505.0 19 253.100 59406.0 23 266.100 29703.0 11 276.500 34653.5 13 277.600 44554.5 17 279.800 29703.0 11 290.400 425743.0 162 292.400 193069.5 74 294.400 94059.5 36 308.200 594060.0 227 309.700 2618814.5 999 326.700 2618814.5 999 //