ACCESSION: MSBNK-RIKEN-PR100935
RECORD_TITLE: Scopoletin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Scopoletin
CH$NAME: 6-Methoxyumbelliferone
CH$NAME: beta-Methylesculetin
CH$NAME: 7-Hydroxy-5-methoxycoumarin
CH$NAME: 6-Methoxy-7-hydroxycoumarin
CH$NAME: Chrysatropic acid
CH$NAME: Escopoletin
CH$NAME: Esculetin-6-methyl ether
CH$NAME: Gelseminic acid
CH$NAME: Methylesculetin
CH$NAME: 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
CH$NAME: Murrayetin
CH$NAME: Scopoletine
CH$NAME: Scopoletol
CH$COMPOUND_CLASS: Coumarins
CH$FORMULA: C₁₀H₈O₄
CH$EXACT_MASS: 192.04226
CH$SMILES: COc(c1)c(O)cc(O2)c(C=CC(=O)2)1
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$LINK: CHEMSPIDER 4444113
CH$LINK: KEGG C01752
CH$LINK: KNAPSACK C00002499
CH$LINK: PUBCHEM CID:5280460
CH$LINK: INCHIKEY RODXRVNMMDRFIK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0075368

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 191.03446
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0900000000-94eacbe24073498f4dcc
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  104.0268 490.2 343
  120.0218 151.3 106
  148.0159 400.5 281
  176.0106 1426 999
  191.0345 501.3 351
//