mucic acid; MS2; QqQ; negative; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS104407
RECORD_TITLE mucic acid; MS2; QqQ; negative; CE 10 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 Wako, 139-03402.
COMMENTS PRIMe compound in-house ID N0102
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 mucic acid
CH$ NAME MTPA
CH$ NAME Galactarate
CH$ NAME D-Galactaric acid
CH$ NAME Tetrahydroxyadipic acid
CH$ NAME Saccharolactic acid
CH$ NAME Tetrahydroxyhexanedioic acid
CH$ NAME 2,3,4,5-Tetrahydroxyadipic Acid
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Sugar
CH$ COMPOUND_CLASS CLASS3 Monosaccharide
CH$ FORMULA C6H10O8
CH$ EXACT_MASS 210.037
CH$ LINK CAS 526-99-8
CH$ LINK KEGG C00879 LinkIcon
CH$ LINK PUBCHEM CID 3037582 LinkIcon
CH$ SMILES C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
CH$ INCHI InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-/f/h11,13H
CH$ IUPAC (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic 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 10
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 209.18
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
208
22361
101
209
219240
999

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