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MassBank Record: PR040018

Flavanone; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M+H]+

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

ACCESSION: PR040018
RECORD_TITLE: Flavanone; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$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$SPLASH: splash10-00b9-1950000000-84dc73782301f92e591a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0277 1406 101
  77.0303 1038 75
  79.0467 245 17
  91.0484 358 25
  93.0280 1837 132
  103.0501 3606 260
  103.1020 323 23
  105.0293 214 15
  119.0471 224 16
  121.0260 13820 999
  121.0820 1153 83
  122.0288 208 15
  131.0476 3235 233
  131.1055 259 18
  147.0436 1690 122
  152.0612 278 20
  178.0784 2228 161
  179.0860 2916 210
  181.0655 372 26
  197.0984 214 15
  207.0812 1446 104
  210.0681 3366 243
  225.0916 12560 907
  225.1670 766 55
  226.0946 499 36
//

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