MassBank Record: KO003012



 N-Glycolylneuraminic 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: KO003012
RECORD_TITLE: N-Glycolylneuraminic 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 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 326 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0kh9-9700000000-b94f9a0c0062770a53a4 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 55.400 34653.5 96 57.000 69307.0 192 59.100 148515.0 411 68.800 24752.5 68 71.200 99010.0 274 72.700 24752.5 68 76.100 59406.0 164 78.900 54455.5 151 81.100 133663.5 369 83.300 297030.0 821 85.300 59406.0 164 89.200 19802.0 55 91.100 29703.0 82 94.900 138614.0 383 96.300 34653.5 96 97.200 24752.5 68 100.000 361386.5 999 102.600 24752.5 68 105.100 198020.0 547 107.100 54455.5 151 107.400 24752.5 68 111.300 54455.5 151 114.800 14851.5 41 120.900 143564.5 397 125.000 59406.0 164 141.900 29703.0 82 151.300 64356.5 178 156.900 19802.0 55 166.900 29703.0 82 196.500 24752.5 68 204.100 19802.0 55 //