4-Methylumbelliferyl acetate; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS048501
RECORD_TITLE 4-Methylumbelliferyl acetate; MS2; QqQ; positive; 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 SIGMA, M0883.
COMMENTS PRIMe compound in-house ID H0082
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 4-Methylumbelliferyl acetate
CH$ NAME MU-Ac
CH$ NAME 7-Acetoxy-4-methylcoumarin
CH$ NAME Acetic acid-4-methylumbelliferyl ester
CH$ NAME 7-Acetoxy-4-methylcoumarine
CH$ NAME 4-Methyl-7-acetoxycoumarin
CH$ COMPOUND_CLASS CLASS1 Phenylpropanoid
CH$ COMPOUND_CLASS CLASS2 Coumarin
CH$ COMPOUND_CLASS CLASS3 Other
CH$ FORMULA C12H10O4
CH$ EXACT_MASS 218.057
CH$ LINK KEGG C03837 LinkIcon
CH$ LINK PUBCHEM CID 366 LinkIcon
CH$ SMILES CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C
CH$ INCHI InChI=1/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
CH$ IUPAC (4-methyl-2-oxochromen-7-yl) acetate
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 POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 219.24
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
176
31128
37
177
128598
156
218
106229
129
219
818822
999

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