ACCESSION: MSBNK-RIKEN_ReSpect-PS124808
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 191.16

PK$SPLASH: splash10-004i-0900000000-88be47b45b9c8450f86b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  175.0 18920.0 265
  176.0 71363.0 999
  191.0 32547.0 456
//