MassBank Record: KO000912



 N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000912
RECORD_TITLE: N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 324 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9300000000-bbdec88b422ae8642907 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 42.200 59406.0 7 43.100 707921.5 81 45.200 99010.0 11 54.300 39604.0 5 55.100 19802.0 2 56.200 1747526.5 201 58.000 381188.5 44 59.000 386139.0 44 60.400 153465.5 18 67.900 64356.5 7 69.300 24752.5 3 70.300 193069.5 22 71.200 252475.5 29 71.900 64356.5 7 73.900 346535.0 40 74.700 113861.5 13 81.700 39604.0 5 82.100 163366.5 19 84.400 168317.0 19 85.600 49505.0 6 86.000 732674.0 84 87.100 8702979.0 999 88.300 811882.0 93 96.400 29703.0 3 97.800 287129.0 33 101.200 19802.0 2 110.000 44554.5 5 114.000 1019803.0 117 116.200 4232677.5 486 121.300 14851.5 2 177.800 19802.0 2 //