ACCESSION: MSBNK-Fiocruz-FIO00175
RECORD_TITLE: Kaempferol-7-neohesperidoside; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
DATE: 2016.01.19 (Created 2013.04.08)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB054_Kaempferol-7-neohesperidoside_neg_10eV_000018.txt

CH$NAME: Kaempferol-7-neohesperidoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.15847
CH$SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
CH$LINK: CAS 17353-03-6
CH$LINK: CHEMSPIDER 4588328
CH$LINK: PUBCHEM CID:5483905
CH$LINK: INCHIKEY ZEJXENDZTYVXDP-CSJHBIPPSA-N
CH$LINK: COMPTOX DTXSID70938402

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 593.151100
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0000090000-4588375bf4e5764b934c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  593.151100 6213.000000 999
  593.268300 171.000000 27
  594.154300 2037.000000 328
  595.156600 467.000000 75
//