MassBank Record: BS003229



 Isorhoifolin; LC-ESI-QTOF; MS2; CE:60 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003229
RECORD_TITLE: Isorhoifolin; LC-ESI-QTOF; MS2; CE:60 eV; [M-H]-
DATE: 2017.12.01 (2013.11.16)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Isorhoifolin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O14 CH$EXACT_MASS: 578.1636 CH$SMILES: C(C1(C(C(C(C(O1)(OC(C2(C(C(C(C(O2)(OC3=C(C(=C4C(=C3[H])OC(=C(C4=O)[H])C5=C(C(=C(C(=C5[H])[H])O[H])[H])[H])O[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 CH$LINK: INCHIKEY FKIYLTVJPDLUDL-SLNHTJRHSA-N CH$LINK: CAS 552-57-8
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8811-1505.2 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 384.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 577.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0090000000-a0659bb16f6a1d30cf8b PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 268.0396 114 114 269.0474 999 999 270.0509 158 158 //

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