MassBank Record: PN000125

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Kaempferol-7-O-neohesperidoside; ESI-TOF; MS2; CE:15 eV; [M+H]+

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

ACCESSION: PN000125
RECORD_TITLE: Kaempferol-7-O-neohesperidoside; ESI-TOF; MS2; CE:15 eV; [M+H]+
DATE: 2011.12.09
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: standard

CH$NAME: kaempferol-7-O-neohesperidoside
CH$COMPOUND_CLASS: Natural Product; flavonol
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.1584702599999445737921632826328277587890625
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
CH$LINK: CAS 17353-03-6
CH$LINK: INCHIKEY OHOBPOYHROOXEI-JWMUNMLDSA-N
CH$LINK: PUBCHEM CID:5318761

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 293.435

MS$FOCUSED_ION: BASE_PEAK 287.054
MS$FOCUSED_ION: PRECURSOR_M/Z 595.167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-000i-0090000000-5b668b90858c9be7a3f9
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  129.0546 20 20
  287.0538 999 999
  288.0562 120 120
  289.0605 19 19
  449.1085 71 71
  450.1145 17 17
//