ACCESSION: MSBNK-Fiocruz-FIO01049
RECORD_TITLE: Diosmin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV.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 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 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$SPLASH: splash10-0a4i-0000009000-803720acb2c1daf80a40
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  301.071500 3529.000000 16
  303.087100 2688.000000 12
  449.142300 3973.000000 17
  463.121000 22141.000000 97
  464.124300 5320.000000 23
  465.134100 2388.000000 11
  609.180200 227053.000000 999
  609.273900 2628.000000 12
  610.183300 67370.000000 296
  611.186900 20131.000000 89
  612.192000 2926.000000 13
//