MassBank Record: BS003509



 Corymbosin; 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: BS003509
RECORD_TITLE: Corymbosin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.07.26)
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 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$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8483-1505.2 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 1108.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 357.0917 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0039000000-7728d6c7c62906c184f3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 165.0223 23 23 240.0282 29 29 241.0020 23 23 256.0248 38 38 268.0239 14 14 268.9935 22 22 270.0385 15 15 284.0221 140 140 285.0236 14 14 297.0316 33 33 298.0371 28 28 299.0461 314 314 300.0491 61 61 312.0202 39 39 313.0636 32 32 314.0694 17 17 327.0457 999 999 328.0502 187 187 341.0644 63 63 342.0695 168 168 343.0735 38 38 357.0917 33 33 //

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