MassBank Record: KO000909



 N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000909
RECORD_TITLE: N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 324 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014r-1911000000-62b69588a30dacfc58cc PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 59.100 59406.0 1 73.800 39604.0 1 74.200 54455.5 1 87.100 10608921.5 256 96.800 39604.0 1 100.900 113861.5 3 109.500 34653.5 1 110.100 69307.0 2 114.100 707921.5 17 116.000 41376279.0 999 117.500 19802.0 1 119.200 1405942.0 34 128.200 49505.0 1 141.100 64356.5 2 142.000 267327.0 6 156.900 54455.5 1 158.200 673268.0 16 167.900 64356.5 2 176.200 1059407.0 26 185.400 64356.5 2 186.200 14623777.0 353 204.500 9901.0 1 206.100 94059.5 2 213.700 14851.5 1 216.200 29703.0 1 218.300 1113862.5 27 230.000 138614.0 3 236.200 10014861.5 242 240.000 14851.5 1 247.800 39604.0 1 287.400 19802.0 1 288.400 64356.5 2 292.400 24752.5 1 306.600 1029704.0 25 323.900 237624.0 6 324.600 6282184.5 152 //