MassBank Record: PB004703



 Coumarin; LC-ESI-QQ; MS2; CE:28 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB004703
RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:28 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.05.11, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3881
COMMENT: CONFIDENCE: confident structure

CH$NAME: Coumarin CH$NAME: chromen-2-one CH$COMPOUND_CLASS: Natural Product; Coumarins CH$FORMULA: C9H6O2 CH$EXACT_MASS: 146.03678 CH$SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 CH$IUPAC: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:323
AC$INSTRUMENT: TSQ QUANTUM AM AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 28 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9100000000-161d49edf4310e8a785c PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 39.000 24.080 1 40.000 16.007 0 41.000 45.619 3 42.000 71.283 6 43.000 50.045 4 44.000 60.255 5 45.000 75.501 6 47.000 18.095 0 51.000 70.354 6 55.000 45.757 3 56.000 40.060 3 57.000 109.192 9 60.000 110.865 10 61.000 25.841 1 63.000 115.842 10 64.000 22.591 1 65.000 2892.676 288 67.000 56.015 4 69.000 63.159 5 75.000 18.186 0 77.000 2828.937 281 82.000 12.696 0 84.000 144.521 13 85.000 19.103 0 91.000 10000.000 999 97.000 22.697 1 101.000 51.298 4 102.000 115.793 10 103.000 1735.203 172 106.000 80.813 7 107.000 12.484 0 109.000 15.024 0 111.000 51.745 4 117.000 13.066 0 119.000 52.044 4 129.000 30.165 2 132.000 41.595 3 147.000 231.583 22 //