MassBank Record: BS003506



 Corymbosin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003506
RECORD_TITLE: Corymbosin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.21)
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$NAME: Corymbosin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C19H18O7 CH$EXACT_MASS: 358.1053 CH$SMILES: C(OC1=C(C(=C2C(=C1[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])[H])O[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C19H18O7/c1-22-11-7-12(20)18-13(21)9-14(26-15(18)8-11)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3 CH$LINK: INCHIKEY FLCVGMVLNHYJAW-UHFFFAOYSA-N
AC$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: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8793-1505.18 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1108.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4r-0109300700-cb7a40d594540f106b8c PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 128.0103 21 21 342.0749 14 14 357.0984 999 999 358.1014 169 169 359.1033 28 28 403.1053 13 13 425.0864 325 325 426.0890 66 66 427.0922 12 12 487.0566 23 23 548.0255 15 15 715.2009 16 16 721.2085 20 20 737.1830 694 694 738.1864 237 237 739.1864 57 57 740.1917 12 12 761.2081 13 13 799.1580 17 17 805.1720 39 39 806.1741 17 17 1073.3123 17 17 1074.3102 11 11 1095.2920 21 21 1096.2971 13 13 1111.2577 19 19 1112.2549 11 11 1117.2705 82 82 1118.2767 46 46 1119.2761 17 17 1304.8052 11 11 1305.3153 12 12 1307.8147 12 12 1469.3654 23 23 1470.3654 19 19 1494.8491 11 11 1497.3633 21 21 1498.3612 19 19 //

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