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MassBank Record: MSBNK-Fiocruz-FIO01053

Diosmin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV

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

ACCESSION: MSBNK-Fiocruz-FIO01053
RECORD_TITLE: Diosmin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2020.06.09
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA89_Diosmin_pos_50eV.txt

CH$NAME: Diosmin
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C28H32O15
CH$EXACT_MASS: 608.17412
CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3O[C@H](O4)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H](O5)[C@H](O)[C@@H]([C@H]([C@@H]5C)O)O)4)OC(=C2)c(c1)ccc(c1O)OC
CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: KEGG C10039
CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-YFAPSIMESA-N

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 50 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 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-0udi-0009000000-c0a05f55ca6743ae515a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  153.017200 3329.000000 12
  177.054800 2942.000000 11
  286.049000 14544.000000 52
  301.072500 277626.000000 999
  301.138400 4235.000000 15
  302.075700 44888.000000 162
  303.082800 9764.000000 35
//

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