MassBank Record: KO002069



 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: KO002069
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 310 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0229-1590000000-2e2696f17d6f8ff81e6a PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 73.600 29703.0 45 73.900 103960.5 157 88.100 148515.0 224 98.800 29703.0 45 101.100 193069.5 291 102.700 19802.0 30 106.000 148515.0 224 111.900 54455.5 82 116.800 44554.5 67 120.300 44554.5 67 120.800 99010.0 149 123.100 34653.5 52 135.300 14851.5 22 148.900 29703.0 45 152.000 99010.0 149 153.600 9901.0 15 154.900 19802.0 30 163.300 39604.0 60 166.200 49505.0 75 167.300 178218.0 268 175.400 39604.0 60 178.300 34653.5 52 179.200 99010.0 149 186.200 29703.0 45 196.900 44554.5 67 197.500 133663.5 201 199.000 69307.0 104 200.300 24752.5 37 211.200 59406.0 89 212.000 59406.0 89 214.000 84158.5 127 215.100 89109.0 134 232.300 74257.5 112 233.300 19802.0 30 234.300 103960.5 157 238.000 19802.0 30 250.000 59406.0 89 251.800 14851.5 22 256.400 94059.5 142 261.200 663367.0 999 274.500 633664.0 954 275.700 29703.0 45 292.500 103960.5 157 293.500 277228.0 417 //