MassBank Record: KO000911



 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: KO000911
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 324 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00kr-9800000000-8bb4ecb6ce0cbf7200b1 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 43.100 306931.0 17 44.900 54455.5 3 56.200 1504952.0 83 57.900 178218.0 10 59.100 306931.0 17 67.800 59406.0 3 69.900 118812.0 7 71.000 287129.0 16 72.000 49505.0 3 74.000 410891.5 23 75.000 94059.5 5 82.200 89109.0 5 83.600 34653.5 2 84.400 356436.0 20 86.000 514852.0 28 87.100 18178236.0 999 88.200 806931.5 44 88.700 133663.5 7 93.400 9901.0 1 95.800 168317.0 9 97.000 69307.0 4 97.900 331683.5 18 99.000 24752.5 1 101.100 49505.0 3 108.700 19802.0 1 110.100 84158.5 5 112.300 44554.5 2 114.000 4851490.0 267 116.200 15514867.0 853 119.400 64356.5 4 137.800 24752.5 1 140.000 34653.5 2 142.000 420792.5 23 156.800 39604.0 2 176.100 14851.5 1 186.100 425743.0 23 //