MassBank Record: KO000910



 N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000910
RECORD_TITLE: N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 324 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014r-4900000000-652fc11358cff60b63bb PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 43.200 54455.5 2 55.900 188119.0 6 59.300 217822.0 7 67.700 29703.0 1 69.700 34653.5 1 71.000 74257.5 2 73.200 34653.5 1 74.000 277228.0 9 75.200 94059.5 3 84.200 89109.0 3 85.900 163366.5 5 87.300 20316852.0 649 88.200 242574.5 8 96.000 79208.0 3 96.400 133663.5 4 97.900 74257.5 2 101.200 183168.5 6 110.000 84158.5 3 111.900 24752.5 1 114.000 7331690.5 234 116.200 31267358.0 999 118.900 509901.5 16 140.100 64356.5 2 142.100 1212872.5 39 157.200 99010.0 3 158.000 326733.0 10 166.300 34653.5 1 175.800 59406.0 2 186.000 5985154.5 191 219.700 19802.0 1 236.000 158416.0 5 264.300 49505.0 2 //