ACCESSION: MSBNK-RIKEN-PR100013
RECORD_TITLE: 4-Methylumbelliferone; 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$NAME: 4-Methylumbelliferone
CH$NAME: 4-MU
CH$NAME: 7-Hydroxy-4-methylcoumarin
CH$NAME: beta-Methylumbelliferone
CH$NAME: Hymecromone
CH$NAME: Cholestil
CH$COMPOUND_CLASS: Coumarins
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.04734
CH$SMILES: Oc(c2)cc(O1)c(c2)C(C)=CC(=O)1
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$LINK: CHEMSPIDER 4444190
CH$LINK: KAPPAVIEW KPC00200
CH$LINK: KEGG C03081
CH$LINK: PUBCHEM CID:5280567
CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8025670

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$FOCUSED_ION: PRECURSOR_M/Z 177.05514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-2900000000-4991f1c9aad4efc830aa
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0410 645.1 215
  91.0565 332 111
  93.0723 273.7 91
  103.0569 573.4 191
  105.0723 701 234
  121.0675 711 237
  177.0551 2997 999
//