MassBank Record: PB004701



 Coumarin; LC-ESI-QQ; MS2; CE:23 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB004701
RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:23 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 23 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0f6x-9500000000-da852779b618f093b767 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 41.000 28.317 1 42.000 105.106 9 43.000 16.118 0 44.000 20.610 1 45.000 86.296 7 51.000 21.613 1 55.000 31.778 2 56.000 37.458 2 57.000 97.517 8 60.000 228.276 21 61.000 12.728 0 63.000 39.228 2 65.000 1261.248 125 69.000 71.009 6 70.000 64.404 5 73.000 48.850 3 75.000 18.470 0 77.000 2611.513 260 79.000 21.151 1 83.000 76.866 6 84.000 175.146 16 85.000 21.139 1 87.000 17.784 0 88.000 14.713 0 91.000 10000.000 999 92.000 36.259 2 93.000 13.571 0 98.000 12.192 0 101.000 14.281 0 102.000 272.939 26 103.000 5428.623 541 105.000 69.048 5 106.000 283.292 27 109.000 24.686 1 110.000 31.052 2 111.000 171.175 16 115.000 18.958 0 117.000 15.028 0 119.000 84.746 7 124.000 21.432 1 128.000 20.127 1 129.000 26.687 1 130.000 16.093 0 132.000 21.096 1 144.000 11.308 0 147.000 1940.803 193 //