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MassBank Record: PR040042

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

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

ACCESSION: PR040042
RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 4',5,7-trihydroxyflavanone
CH$NAME: Naringenin
CH$NAME: Nari
CH$NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C15H12O5
CH$EXACT_MASS: 272.06847
CH$SMILES: Oc(c3)ccc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
CH$LINK: CAS 480-41-1
CH$LINK: KAPPAVIEW KPC00813
CH$LINK: KEGG C00509
CH$LINK: KNAPSACK C00000982
CH$LINK: PUBCHEM CID:439246 SID:3792
CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N
CH$LINK: COMPTOX DTXSID1022392

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 271.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-1900000000-702ce5f0315e56bb08a0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0573 367 63
  65.0526 727 125
  83.0549 888 153
  93.0858 402 69
  107.0455 1414 244
  107.9775 247 42
  108.9926 135 23
  117.0615 184 31
  118.1575 202 34
  119.0815 5776 999
  119.9467 796 137
  120.8579 246 42
  143.0963 226 39
  145.0768 189 32
  151.0331 734 126
  151.9353 120 20
  161.0750 201 34
  187.0718 346 59
//

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