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MassBank Record: MSBNK-RIKEN-PR040038

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

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

ACCESSION: MSBNK-RIKEN-PR040038
RECORD_TITLE: Myricetin; 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$NAME: 3,3',4',5,5',7-hexahydroxyflavone
CH$NAME: Myricetin
CH$NAME: Myrc
CH$NAME: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C15H10O8
CH$EXACT_MASS: 318.03757
CH$SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
CH$LINK: CAS 529-44-2
CH$LINK: KEGG C10107
CH$LINK: KNAPSACK C00001071
CH$LINK: PUBCHEM CID:5281672
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022400

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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 317
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0pbi-0900000000-b492f594bdca4c8132a0
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  63.0476 161 75
  65.0160 271 127
  81.0829 107 50
  83.0485 376 176
  96.0001 60 28
  107.0459 1226 576
  107.9812 194 91
  109.0522 1396 656
  109.8396 155 72
  110.7127 58 27
  119.0094 53 24
  120.7409 44 20
  124.0613 78 36
  125.0505 103 48
  135.0691 47 22
  136.0947 100 47
  137.0549 2037 958
  137.8844 277 130
  138.8201 73 34
  149.1037 75 35
  150.0721 83 39
  151.0301 2124 999
  151.9063 288 135
  152.7854 74 34
  155.0129 71 33
  160.9766 43 20
  163.0161 69 32
  164.0027 112 52
  165.0496 221 103
  179.0262 214 100
  183.0177 55 25
  191.0847 52 24
  193.0330 46 21
  199.0629 49 23
  227.0459 67 31
  243.0653 49 23
  271.0282 168 79
//

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