N-acetylneuraminic acid; MS2; QqQ; negative; CE 40 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS047410
RECORD_TITLE N-acetylneuraminic acid; MS2; QqQ; negative; CE 40 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound SIGMA, A0812.
COMMENTS PRIMe compound in-house ID H0071
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
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$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Neuraminic acid
CH$ FORMULA C11H19NO9
CH$ EXACT_MASS 309.105
CH$ LINK CAS 131-48-6
CH$ LINK KEGG C00270 LinkIcon
CH$ LINK PUBCHEM CID 439197 LinkIcon
CH$ SMILES CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
CH$ INCHI 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
CH$ IUPAC (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
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 40
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 308.31
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
86
12646
151
87
83550
999
98
8433
100

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