N-acetylneuraminic acid,Type IV-S,Synthetic; MS2; Q-Tof; [M-H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT204740
RECORD_TITLE N-acetylneuraminic acid,Type IV-S,Synthetic; MS2; Q-Tof; [M-H]-
DATE 2008.7.28
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME N-acetylneuraminic acid
CH$ NAME NAN
CH$ NAME NANA
CH$ NAME Neu5Ac
CH$ NAME Lactaminic acid
CH$ NAME Sialic acid
CH$ NAME 5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid
CH$ NAME Neuraminic acid N-acetate
CH$ NAME Aceneuramic Acid
CH$ NAME 5-Acetylamino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic Acid
CH$ NAME N-Acetylneuraminate
CH$ NAME (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Neuraminic acid
CH$ FORMULA C11H19NO9
CH$ EXACT_MASS 309.27
CH$ LINK CAS 131-48-6
CH$ SMILES CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
CH$ IUPAC InChI=1/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+,11u/m0/s1/f/h12,18H
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 35.0 V
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 308.09818
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
87.0093
779.9
999
98.0612
138.7
177
170.0458
129.4
165
308.0982
109.6
140

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