MassBank Record: KO000035



 N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000035
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 308 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9500000000-348de8ddb9358ee5d636 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 59.000 3599013.5 73 60.200 643565.0 13 83.100 34653.5 1 87.100 49277277.0 999 89.100 321782.5 7 92.800 84158.5 2 98.200 1282179.5 26 100.200 752476.0 15 100.900 529703.5 11 110.400 99010.0 2 117.100 49505.0 1 119.000 8123770.5 165 126.200 460396.5 9 140.400 14851.5 1 142.100 544555.0 11 149.900 19802.0 1 151.700 54455.5 1 159.900 539604.5 11 168.000 74257.5 2 169.500 133663.5 3 170.100 19806950.5 402 193.900 29703.0 1 202.400 168317.0 3 209.600 89109.0 2 216.100 29703.0 1 220.300 1272278.5 26 224.500 19802.0 1 226.100 415842.0 8 230.000 34653.5 1 247.500 193069.5 4 248.400 1064357.5 22 250.200 24752.5 1 264.000 19802.0 1 290.100 1014852.5 21 308.500 4975252.5 101 //