MassBank Record: BS003217



 6-Geranylnaringenin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003217
RECORD_TITLE: 6-Geranylnaringenin; LC-ESI-QTOF; MS2; CE:40 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$NAME: 6-Geranylnaringenin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C25H28O5 CH$EXACT_MASS: 408.1937 CH$SMILES: CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)O)/C)C CH$IUPAC: InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+ CH$LINK: INCHIKEY XYIQIBWIEGCVQY-FRKPEAEDSA-N CH$LINK: PUBCHEM CID:10001495
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8839-1505.22 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1495.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 407.1939 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0940000000-563e589b151a0bfb9b74 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 119.0542 999 999 120.0578 111 111 137.0323 43 43 163.0089 80 80 176.0155 112 112 177.0211 39 39 177.1306 44 44 201.1304 79 79 202.1363 42 42 219.1410 79 79 243.1409 105 105 283.0635 72 72 287.1328 329 329 288.1344 61 61 301.1478 50 50 407.1939 39 39 //

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