MassBank Record: BS003628



 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: BS003628
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$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8438-1505.06 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$FOCUSED_ION: PRECURSOR_M/Z 493.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+CH2O2]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0190000000-ca470e4b5f51f9c4127d PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 107.0141 9 9 108.0208 7 7 125.0251 4 4 136.0167 12 12 151.0043 62 62 152.0101 4 4 159.0454 3 3 164.0119 92 92 165.0148 10 10 175.0062 4 4 175.0777 10 10 177.0188 5 5 196.0019 28 28 198.0726 5 5 199.0739 4 4 201.0548 7 7 203.0721 6 6 215.0715 3 3 217.0887 7 7 225.0571 7 7 226.0638 13 13 227.0355 9 9 227.0710 3 3 228.0417 16 16 241.0536 4 4 241.0881 50 50 242.0576 5 5 242.0917 9 9 243.0667 124 124 244.0710 14 14 255.0647 5 5 257.0813 7 7 266.0610 3 3 269.0465 6 6 269.0822 10 10 270.0543 106 106 271.0561 11 11 283.0611 9 9 284.0626 4 4 285.0785 999 999 286.0811 136 136 287.0828 7 7 294.0545 3 3 299.0956 6 6 307.0977 3 3 309.0785 4 4 327.0880 8 8 916.0124 3 3 1176.6533 3 3 1324.6580 3 3 //

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