MassBank Record: KO002070



 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: KO002070
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: N-Acetylneuraminic acid CH$NAME: Neu5Ac CH$NAME: 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid 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 POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 310 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-074i-1920000000-cdbb9fd9b7a7dcb22a8d PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 60.000 49505.0 99 74.000 148515.0 297 80.900 29703.0 59 84.000 69307.0 138 91.800 49505.0 99 94.000 24752.5 49 97.600 19802.0 40 100.300 19802.0 40 101.200 188119.0 376 103.300 49505.0 99 105.000 39604.0 79 105.900 277228.0 554 108.000 79208.0 158 108.900 49505.0 99 112.400 89109.0 178 121.000 500000.5 999 123.500 19802.0 40 125.300 44554.5 89 130.000 99010.0 198 133.800 34653.5 69 135.300 34653.5 69 136.300 123762.5 247 137.200 39604.0 79 138.300 44554.5 89 140.200 54455.5 109 142.500 14851.5 30 148.800 34653.5 69 149.900 39604.0 79 151.200 94059.5 188 152.300 64356.5 129 153.700 54455.5 109 155.300 44554.5 89 156.200 148515.0 297 156.800 29703.0 59 166.400 54455.5 109 167.400 138614.0 277 167.800 14851.5 30 172.100 54455.5 109 179.000 173267.5 346 185.700 24752.5 49 196.500 84158.5 168 197.100 202970.5 406 200.300 59406.0 119 214.400 118812.0 237 232.100 54455.5 109 248.500 9901.0 20 261.100 460396.5 920 //