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MassBank Record: PR040041

Naringenin; 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: PR040041
RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 271.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0g4i-1960000000-74e384d175dd4f05938c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.0218 913 21
  65.0013 2053 49
  83.0129 2909 70
  93.0339 3178 76
  107.0135 7591 182
  117.0348 655 15
  119.0501 25200 607
  120.0534 728 17
  145.0299 783 18
  151.0038 24930 600
  152.0069 638 15
  161.0612 628 15
  165.0199 1332 32
  177.0196 3639 87
  187.0401 1158 27
  271.0606 41470 999
  271.2796 715 17
  271.3123 1671 40
  271.7530 669 16
  272.0655 2578 62
//

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