MassBank Record: BS003508



 Corymbosin; 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: BS003508
RECORD_TITLE: Corymbosin; LC-ESI-QTOF; MS2; CE:40 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 40 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$FOCUSED_ION: PRECURSOR_M/Z 357 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0032-0092000000-ded32c9392912e7cc385 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 165.0217 109 109 197.0167 77 77 225.0070 86 86 228.0291 45 45 239.0249 46 46 240.0292 112 112 241.0013 229 229 241.0307 41 41 244.9962 83 83 252.9984 69 69 255.0110 51 51 256.0236 409 409 257.0259 54 54 268.0235 37 37 268.9969 309 309 269.0328 39 39 269.9994 37 37 270.0393 52 52 271.0477 45 45 283.0117 112 112 284.0215 813 813 285.0258 108 108 288.0197 42 42 296.9941 53 53 298.0370 102 102 299.0465 999 999 300.0515 140 140 312.0161 101 101 313.0606 33 33 326.0403 47 47 327.0448 580 580 328.0472 111 111 1395.7002 34 34 1396.2462 34 34 //

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