MassBank Record: PN000126

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Kaempferol-7-O-neohesperidoside; ESI-TOF; MS2; CE:25 eV; [M-H]-

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

ACCESSION: PN000126
RECORD_TITLE: Kaempferol-7-O-neohesperidoside; ESI-TOF; MS2; CE:25 eV; [M-H]-
DATE: 2011.12.11
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: 594.158470260000058260629884898662567138671875
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 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 0.023
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 294.621

MS$FOCUSED_ION: BASE_PEAK 285.035
MS$FOCUSED_ION: PRECURSOR_M/Z 593.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-000l-0090050000-177f0924c170bd479ab2
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  284.0264 50 50
  285.0345 999 999
  286.0386 130 130
  429.0722 47 47
  473.0924 30 30
  593.1380 593 593
  594.1454 121 121
  595.1500 26 26
//