MassBank Record: PB004702



 Coumarin; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB004702
RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9300000000-c29bd55b8ca9510aec2f PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 41.000 73.815 6 42.000 81.100 7 43.000 37.384 2 44.000 40.849 3 45.000 92.623 8 51.000 50.059 4 55.000 62.397 5 57.000 89.115 7 60.000 238.688 22 61.000 12.505 0 63.000 72.845 6 64.000 11.374 0 65.000 1530.390 152 67.000 22.809 1 68.000 13.185 0 69.000 72.497 6 70.000 45.449 3 71.000 34.097 2 74.000 23.086 1 75.000 51.316 4 77.000 2679.387 266 79.000 29.330 1 81.000 36.543 2 84.000 133.210 12 88.000 57.212 4 91.000 10000.000 999 92.000 16.605 0 93.000 15.542 0 101.000 29.232 1 102.000 187.975 17 103.000 4422.035 441 106.000 235.394 22 110.000 28.708 1 111.000 146.629 13 115.000 19.955 0 116.000 66.097 5 119.000 111.137 10 124.000 25.449 1 127.000 11.591 0 128.000 29.256 1 129.000 41.090 3 147.000 808.223 79 //