MassBank Record: BS003348



 Demethyl medicarpin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003348
RECORD_TITLE: Demethyl medicarpin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.10)
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$NAME: Demethyl medicarpin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H12O4 CH$EXACT_MASS: 256.0736 CH$SMILES: C1(C2(C(C3=C(O1)C(=C(C(=C3[H])[H])O[H])[H])(OC4=C2C(=C(C(=C4[H])O[H])[H])[H])[H])[H])([H])[H] CH$IUPAC: InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 CH$LINK: INCHIKEY ODMIEGVTNZNSLD-WFASDCNBSA-N CH$LINK: CAS 61135-91-9 CH$LINK: COMPTOX DTXSID80210024
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8747-1505.12 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 493.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0390000000-48d2b18140610a914c5c PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.9857 337 337 116.9286 102 102 128.0121 71 71 174.9560 59 59 240.0451 82 82 252.0430 65 65 253.0511 212 212 254.0565 108 108 255.0666 999 999 256.0708 208 208 301.0714 105 105 511.1403 67 67 //

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