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MassBank Record: MSBNK-Fiocruz-FIO00195

Myricitrin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

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

ACCESSION: MSBNK-Fiocruz-FIO00195
RECORD_TITLE: Myricitrin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB067_Myricitrin_pos_10eV_CB000029.txt

CH$NAME: Myricitrin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C21H20O12
CH$EXACT_MASS: 464.09548
CH$SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
CH$LINK: CAS 17912-87-7
CH$LINK: KEGG C10108
CH$LINK: KNAPSACK C00005730
CH$LINK: NIKKAJI J986E
CH$LINK: PUBCHEM 12294
CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N
CH$LINK: COMPTOX DTXSID40170771

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 319.044500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0109100000-4be098cf6c67bf7c2087
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  85.028000 1235.000000 11
  129.054600 8113.000000 70
  147.065200 7168.000000 62
  303.049300 1461.000000 13
  319.044500 115961.000000 999
  320.047800 16997.000000 146
  321.049700 2886.000000 25
  465.102400 15149.000000 131
  466.105800 3278.000000 28
//

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