MassBank Record: BS003621



 Isosakuranin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003621
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.08.07)
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$NAME: Isosakuranin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C22H24O10 CH$EXACT_MASS: 448.1369 CH$SMILES: COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CH$IUPAC: InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1 CH$LINK: INCHIKEY KEEWIHDTSNESJZ-ZJHVPRRPSA-N CH$LINK: CAS 491-69-0 CH$LINK: PUBCHEM CID:102004611
AC$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 50 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 94.8427-1505.03 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 603 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 285.08 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H-C6H10O5]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4r-0900000000-be8adaf5843bd1f00dca PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 107.0141 179 179 108.0213 999 999 117.0362 254 254 119.0494 334 334 130.0408 118 118 136.0165 829 829 151.0030 177 177 159.0452 300 300 164.0096 158 158 186.0319 174 174 227.0342 289 289 1446.6490 121 121 //

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