MassBank Record: PN000057

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Luteolin 3',7-O-diglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-

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

ACCESSION: PN000057
RECORD_TITLE: Luteolin 3',7-O-diglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-
DATE: 2011.03.19
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: lupinus_mexico

CH$NAME: Lutl-3p-Glc-7-Glc
CH$NAME: luteolin-3',7-di-O-glucoside
CH$NAME: 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
CH$NAME: Luteolin 3',7-O-diglucoside
CH$NAME: Luteolin-7,3'-di-O-glucoside
CH$COMPOUND_CLASS: Natural Product; flavone
CH$FORMULA: C27H30O16
CH$EXACT_MASS: 610.153379999999970095814205706119537353515625
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
CH$LINK: CAS 52187-80-1
CH$LINK: CHEMSPIDER 4590322
CH$LINK: COMPTOX DTXSID90200214
CH$LINK: INCHIKEY BISZYPSIZGKOFA-IPOZFMEPSA-N
CH$LINK: KNAPSACK C00004290
CH$LINK: NIKKAJI J279.475F
CH$LINK: PUBCHEM CID:5490298

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 207.968

MS$FOCUSED_ION: BASE_PEAK 447.093
MS$FOCUSED_ION: PRECURSOR_M/Z 609.147
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-0002-0000900000-460b180f7125582943ae
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  285.0392 24 24
  447.0927 999 999
  448.0968 214 214
  449.0982 42 42
//