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MassBank Record: MSBNK-RIKEN_ReSpect-PS048501

4-Methylumbelliferyl acetate, 7-Acetoxy-4-methylcoumarin, MU-Ac, Acetic acid-4-methylumbelliferyl ester, 7-Acetoxy-4-methylcoumarine, 4-Methyl-7-acetoxycoumarin; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PS048501
RECORD_TITLE: 4-Methylumbelliferyl acetate, 7-Acetoxy-4-methylcoumarin, MU-Ac, Acetic acid-4-methylumbelliferyl ester, 7-Acetoxy-4-methylcoumarine, 4-Methyl-7-acetoxycoumarin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, M0883.
COMMENT: PRIMe compound in-house ID H0082
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 4-Methylumbelliferyl acetate
CH$NAME: 7-Acetoxy-4-methylcoumarin
CH$NAME: MU-Ac
CH$NAME: Acetic acid-4-methylumbelliferyl ester
CH$NAME: 7-Acetoxy-4-methylcoumarine
CH$NAME: 4-Methyl-7-acetoxycoumarin
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Coumarin CLASS3 Other
CH$FORMULA: C12H10O4
CH$EXACT_MASS: 218.208
CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C
CH$IUPAC: InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
CH$LINK: KEGG C03837
CH$LINK: PUBCHEM CID:366
CH$LINK: INCHIKEY HXVZGASCDAGAPS-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 219.24

PK$SPLASH: splash10-014i-0190000000-cd918a5e05c47079a8f7
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  176.0 31128.0 38
  177.0 128598.0 157
  218.0 106229.0 130
  219.0 818822.0 999
//

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