MassBank Record: BS003647



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

ACCESSION: BS003647
RECORD_TITLE: Pratol; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.11.23)
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$NAME: Pratol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H12O4 CH$EXACT_MASS: 268.0736 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 CH$LINK: INCHIKEY SQVXWIUVAILQRH-UHFFFAOYSA-N CH$LINK: CAS 487-24-1 CH$LINK: COMPTOX DTXSID20197587
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8827-1505.24 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 691.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0090000000-72f0a649e390c28020eb PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 116.0269 8 8 117.0347 13 13 135.0100 58 58 167.0512 10 10 195.0460 43 43 223.0402 62 62 224.0458 15 15 252.0428 486 486 253.0460 57 57 254.0484 8 8 267.0664 999 999 268.0696 139 139 269.0725 15 15 335.0540 10 10 535.1398 27 27 557.1224 29 29 558.1249 9 9 1124.2152 18 18 1125.2220 10 10 //

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