MassBank Record: MSJ00008



 Dihydrochalcone; ESI-ITFT; MS2; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00008
RECORD_TITLE: Dihydrochalcone; ESI-ITFT; MS2; [M+H]+
DATE: 2016.01.19 (2014.07.22)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_4 MS2 data
COMMENT: [MS1] MSJ00007

CH$NAME: Dihydrochalcone CH$COMPOUND_CLASS: Natural Product; Chalcones CH$FORMULA: C15H14O CH$EXACT_MASS: 210.10447 CH$SMILES: C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 CH$LINK: CHEMSPIDER 58334 CH$LINK: KNAPSACK C00007921 CH$LINK: PUBCHEM CID:64802 CH$LINK: INCHIKEY QGGZBXOADPVUPN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7061481
AC$INSTRUMENT: LTQ Orbitap Velos (Thermofisher Scientific) AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 22 V AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 2.2 kV AC$MASS_SPECTROMETRY: IONIZATION nano-ESI AC$MASS_SPECTROMETRY: MASS_ACCURACY 3 ppm or better AC$MASS_SPECTROMETRY: SCANNING_RANGE 211.11@hcd22.00 [50.00-220.00]
MS$FOCUSED_ION: PRECURSOR_M/Z 211.11284 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dl-8290000000-33e71a1f5cb5353bc2ad PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 64.33139 16903 1 66.21571 12168 1 72.10071 30408 2 79.05425 16322 1 91.04549 10447 1 91.04675 12458 1 91.05017 38190 2 91.0518 83628 5 91.05422 15500520 896 91.05688 77306 4 91.05982 20994 1 91.06043 17617 1 91.06118 15688 1 91.06256 11822 1 91.06302 9818 1 91.0638 9197 1 105.03362 58121 3 105.07002 2274539 131 107.04921 218791 13 115.05432 21390 1 119.04922 24971 1 127.08798 12635 1 133.06489 628718 36 143.04357 12371 1 149.02335 99413 6 167.0339 19084 1 181.10132 10049 1 193.10131 1168087 67 196.97445 23872 1 210.99115 33502 2 211.05892 10785 1 211.08504 11966 1 211.08709 15612 1 211.09442 31368 2 211.09762 32922 2 211.10227 62514 4 211.11171 17291570 999 211.13306 15031 1 //

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