MassBank Record: KO002071



 N-Acetylneuraminic 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: KO002071
RECORD_TITLE: N-Acetylneuraminic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 310 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ab9-4900000000-7ce5a6e12e981e1fd5cb PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 43.300 19802.0 51 44.700 29703.0 76 60.100 64356.5 164 60.900 9901.0 25 62.900 19802.0 51 68.900 44554.5 114 73.900 84158.5 215 79.400 39604.0 101 80.900 69307.0 177 83.300 19802.0 51 83.900 113861.5 291 86.900 9901.0 25 92.100 123762.5 316 95.800 49505.0 126 96.700 24752.5 63 101.100 99010.0 253 103.300 14851.5 38 104.100 99010.0 253 105.300 89109.0 228 106.100 207921.0 531 107.900 198020.0 506 110.000 49505.0 126 112.000 44554.5 114 120.200 89109.0 228 120.900 391089.5 999 123.400 39604.0 101 125.200 59406.0 152 130.500 19802.0 51 135.300 34653.5 89 137.000 44554.5 114 138.100 29703.0 76 150.300 19802.0 51 152.300 24752.5 63 155.800 29703.0 76 166.200 14851.5 38 178.300 24752.5 63 261.000 158416.0 405 //