ACCESSION: MSBNK-RIKEN-PR100472
RECORD_TITLE: Scopoletin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 193.05006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000x-1900000000-dacea2e07a2c65564909
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  66.0488 170.5 55
  77.0410 268.6 86
  81.0360 255.4 82
  94.0443 497.4 160
  105.0365 206 66
  122.0396 831.8 268
  133.0314 1907 614
  137.0632 624 201
  150.0352 568.9 183
  165.0588 174.9 56
  178.0298 1245 401
  193.0501 3104 999
//