ACCESSION: MSBNK-RIKEN_ReSpect-PS007003
RECORD_TITLE: 4-Methylumbelliferone, Cholestil, beta-Methylumbelliferone, 7-Hydroxy-4-methylcoumarin, 4-MU, Hymecromone; 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 WAKO/LAMBDA, A-020.
COMMENT: PRIMe compound in-house ID 70
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$NAME: 4-Methylumbelliferone
CH$NAME: Cholestil
CH$NAME: beta-Methylumbelliferone
CH$NAME: 7-Hydroxy-4-methylcoumarin
CH$NAME: 4-MU
CH$NAME: Hymecromone
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Coumarin CLASS3 Cholestil
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.171
CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O
CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
CH$LINK: CAS 90-33-5
CH$LINK: KEGG C03081
CH$LINK: PUBCHEM CID:5280567
CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8025670

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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 177.16

PK$SPLASH: splash10-004i-2900000000-79f05662a3bec65cf6dc
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0 5767.0 98
  68.0 2204.0 37
  69.0 7897.0 134
  76.0 2721.0 46
  77.0 8655.0 147
  79.0 8733.0 148
  81.0 5191.0 88
  91.0 3781.0 64
  93.0 6246.0 106
  102.0 2189.0 37
  103.0 13516.0 229
  104.0 5997.0 102
  105.0 21083.0 358
  120.0 5977.0 101
  121.0 28096.0 477
  174.0 2547.0 43
  175.0 5732.0 97
  176.0 23175.0 393
  177.0 58882.0 999
  178.0 4235.0 72
//