ACCESSION: MSBNK-RIKEN_ReSpect-PS048504
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 40

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

PK$SPLASH: splash10-004i-1900000000-4ea5c64dc56b9245dfb1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0 3585.0 63
  76.0 2417.0 42
  77.0 5885.0 103
  79.0 3564.0 62
  91.0 2965.0 52
  93.0 2048.0 36
  103.0 7494.0 131
  104.0 2065.0 36
  105.0 7771.0 136
  120.0 4958.0 87
  121.0 22181.0 388
  174.0 2929.0 51
  175.0 7109.0 124
  176.0 26797.0 468
  177.0 57151.0 999
  178.0 2631.0 46
//