Esculin sesquihydrate ; MS2; QqQ; negative; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS125107
RECORD_TITLE Esculin sesquihydrate ; 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 Fluka, 2350.
COMMENTS PRIMe compound in-house ID V0125
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 Esculin sesquihydrate
CH$ NAME Esculoside
CH$ NAME 6,7-Dihydroxycoumarin-6-glucoside
CH$ NAME Aesculin
CH$ NAME Esculetin-6-beta-D-glucopyranoside
CH$ NAME Aesculinum
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Suger phosphate
CH$ COMPOUND_CLASS CLASS3 Glucose phosphate
CH$ FORMULA C15H16O9
CH$ EXACT_MASS 340.079
CH$ LINK CAS 531-75-9
CH$ LINK KEGG C09264 LinkIcon
CH$ LINK PUBCHEM CID 5281417 LinkIcon
CH$ SMILES C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
CH$ INCHI InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
CH$ IUPAC 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
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 339.32
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
338
68013
110
339
617624
999
340
30749
49

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