ACCESSION: MSBNK-RIKEN_ReSpect-PS124803
RECORD_TITLE: Scopoletin, Escopoletin, Methylesculetin, Scopoletol, Esculetin-6-methyl ether, 7-Hydroxy-5-methoxycoumarin, Murrayetin, 6-Methoxy-7-hydroxycoumarin, Chrysatropic acid, 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one, Gelseminic acid, beta-Methylesculetin, 6-Methoxyumbelliferone, Scopoletine; 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, S2500.
COMMENT: PRIMe compound in-house ID V0122
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$NAME: Scopoletin
CH$NAME: Escopoletin
CH$NAME: Methylesculetin
CH$NAME: Scopoletol
CH$NAME: Esculetin-6-methyl ether
CH$NAME: 7-Hydroxy-5-methoxycoumarin
CH$NAME: Murrayetin
CH$NAME: 6-Methoxy-7-hydroxycoumarin
CH$NAME: Chrysatropic acid
CH$NAME: 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
CH$NAME: Gelseminic acid
CH$NAME: beta-Methylesculetin
CH$NAME: 6-Methoxyumbelliferone
CH$NAME: Scopoletine
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Coumarin CLASS3 Scopoletin
CH$FORMULA: C₁₀H₈O₄
CH$EXACT_MASS: 192.17
CH$SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O
CH$IUPAC: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
CH$LINK: CAS 92-61-5
CH$LINK: KEGG C01752
CH$LINK: PUBCHEM CID:5280460
CH$LINK: INCHIKEY RODXRVNMMDRFIK-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 193.17

PK$SPLASH: splash10-0036-0900000000-f9fa8568c1948f7b8321
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  122.0 6240.0 84
  132.0 17495.0 236
  133.0 62335.0 841
  136.0 3645.0 49
  137.0 19472.0 263
  150.0 3700.0 50
  177.0 17541.0 237
  178.0 51478.0 694
  189.0 4751.0 64
  190.0 4845.0 65
  191.0 10606.0 143
  192.0 46469.0 627
  193.0 74062.0 999
  194.0 5540.0 75
//