MassBank Record: MSJ00008

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Dihydrochalcone; ESI-ITFT; MS2; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00008
RECORD_TITLE: Dihydrochalcone; ESI-ITFT; MS2; [M+H]+
DATE: 2016.01.19 (Created 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
//