ACCESSION: PR100799
RECORD_TITLE: Fortunellin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2011.05.06 (Created 2010.06.21)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Fortunellin
CH$NAME: Acac-7-Glc-2pp-Man
CH$NAME: acacetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H32O14
CH$EXACT_MASS: 592.17921
CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O5)C(C(O)C(O)C(CO)5)OC(O4)C(O)C(O)C(O)C(C)4)OC(=C2)c(c1)ccc(OC)c1
CH$IUPAC: InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: CAS 20633-93-6
CH$LINK: CHEMSPIDER 16498777
CH$LINK: KNAPSACK C00004206
CH$LINK: PUBCHEM CID:5317385
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 591.1714
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  268.0391 1930 454
  283.0628 4247 999
  591.1714 1064 250
