MassBank Record: KO000036



 N-Acetylneuraminic 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: KO000036
RECORD_TITLE: N-Acetylneuraminic 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 A018

CH$NAME: N-Acetylneuraminate CH$NAME: 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid CH$NAME: N-Acetylneuraminic acid CH$NAME: Neu5Ac CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H19NO9 CH$EXACT_MASS: 309.10598 CH$SMILES: OCC(O)C(O)C([H])(O1)C(NC(C)=O)C(O)CC(O)(C(O)=O)1 CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 CH$LINK: CAS 131-48-6 CH$LINK: CHEBI 17012 CH$LINK: KEGG C00270 CH$LINK: NIKKAJI J10.009I CH$LINK: PUBCHEM SID:3568
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 308 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9100000000-efc72ba995a0eaba2ca7 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 43.200 227723.0 5 59.000 3396043.0 71 60.300 400990.5 8 71.200 118812.0 3 72.200 19802.0 1 82.700 39604.0 1 83.100 103960.5 2 84.300 64356.5 1 85.000 34653.5 1 87.100 47450542.5 999 89.200 569307.5 12 92.700 84158.5 2 96.400 39604.0 1 98.100 9599019.5 202 100.000 1321783.5 28 100.800 544555.0 11 107.700 29703.0 1 108.600 19802.0 1 109.900 54455.5 1 110.500 14851.5 1 119.000 1405942.0 30 125.900 1336635.0 28 137.900 14851.5 1 142.200 183168.5 4 152.900 24752.5 1 155.200 44554.5 1 159.500 14851.5 1 167.800 227723.0 5 170.300 6599016.5 139 210.000 59406.0 1 220.500 14851.5 1 226.300 74257.5 2 226.500 14851.5 1 231.100 14851.5 1 247.600 118812.0 3 248.200 638614.5 13 //