MassBank Record: PR100503



 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100503
RECORD_TITLE: 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 7-Hydroxy-4-methylcoumarin CH$NAME: 4-MU CH$NAME: 4-Methylumbelliferone CH$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$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N
AC$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 30 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_METHOD 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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 175.03954 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0159-5900000000-67144e5ea0eccd502633 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0044 85.77 197 77.0404 155.9 359 89.0401 219.5 505 91.0192 50.03 115 93.0346 75.7 174 105.0348 147.6 339 119.0500 434.4 999 131.0497 63.79 147 133.0287 207.1 476 147.0445 102.7 236 175.0395 73.4 169 //