MassBank Record: BS003114



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

ACCESSION: BS003114
RECORD_TITLE: 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2013.09.05)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 4-Methylumbelliferone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C10H8O3 CH$EXACT_MASS: 176.0473 CH$SMILES: C(C1=C(C(=O)OC2=C1C(=C(C(=C2[H])O[H])[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N CH$LINK: CAS 5980-33-6 CH$LINK: COMPTOX DTXSID8025670
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.028 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8772-3005.37 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 345.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 175.045 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00lr-0900000000-3fbf9ca915c0d92b76b8 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 103.058 46 46 105.038 172 172 109.033 31 31 117.038 24 24 119.054 999 999 120.057 68 68 123.049 202 202 130.047 89 89 131.054 265 265 132.025 58 58 132.058 34 34 133.034 876 876 134.037 68 68 147.050 403 403 148.053 35 35 175.045 475 475 176.049 46 46 //

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