MassBank Record: BS003789



 Homoeriodictyol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003789
RECORD_TITLE: Homoeriodictyol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.01.04)
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$NAME: Homoeriodictyol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H14O6 CH$EXACT_MASS: 302.0790 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[C@]2([H])C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])([H])[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 CH$LINK: INCHIKEY FTODBIPDTXRIGS-ZDUSSCGKSA-N CH$LINK: CAS 446-71-9 CH$LINK: COMPTOX DTXSID30196243
AC$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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8805-1505.2 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 596.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0729 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0ue9-0900000000-5b9a0b6e761c35b33019 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 107.0134 215 215 108.0211 244 244 123.0445 131 131 134.0374 965 965 136.0171 193 193 149.0610 463 463 150.0634 78 78 151.0036 999 999 152.0067 82 82 164.0115 411 411 165.0198 121 121 177.0221 104 104 196.0017 100 100 285.0382 81 81 301.0729 101 101 //

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