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MassBank Record: PR040017

Flavanone; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: PR040017
RECORD_TITLE: Flavanone; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.10.17, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 2,3-dihydroflavone
CH$NAME: Flavanone
CH$NAME: Flva
CH$NAME: 2-phenylchroman-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C15H12O2
CH$EXACT_MASS: 224.08373
CH$SMILES: c(c3)ccc(c3)C(C1)Oc(c2)c(ccc2)C(=O)1
CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
CH$LINK: CAS 487-26-3
CH$LINK: KAPPAVIEW KPC00524
CH$LINK: KEGG C00766
CH$LINK: PUBCHEM CID:10251 SID:4028
CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9022318

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 225.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0fmi-3900000000-0181326b7d00d900e3f3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0272 2005 322
  65.0688 258 41
  77.0298 1067 171
  79.0458 295 47
  91.0479 363 58
  93.0274 2511 404
  93.0770 283 45
  103.0492 4509 726
  103.1012 481 77
  121.0250 6204 999
  121.0814 644 103
  131.0467 667 107
  147.0421 195 31
  152.0608 191 30
  177.0685 206 33
  178.0765 2967 477
  178.1446 242 38
  179.0838 405 65
  181.0636 576 92
//

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