MassBank Record: KO000908



 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: KO000908
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 324 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0009000000-725f09fdbea77cad26b9 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 87.300 272277.5 3 109.600 9901.0 1 113.700 9901.0 1 116.200 1400991.5 15 119.500 59406.0 1 141.300 69307.0 1 156.900 94059.5 1 157.500 34653.5 1 166.200 49505.0 1 167.900 9901.0 1 175.900 138614.0 1 186.100 727723.5 8 205.900 14851.5 1 218.100 173267.5 2 228.900 29703.0 1 229.800 39604.0 1 236.000 5717827.5 61 255.500 24752.5 1 263.800 29703.0 1 288.100 99010.0 1 288.600 24752.5 1 306.300 465347.0 5 306.700 495050.0 5 324.500 94361480.5 999 //