MassBank Record: BS003637



 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: BS003637
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.08.06)
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$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 AC$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$FOCUSED_ION: PRECURSOR_M/Z 447.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0690000000-5b0bc70d0a846363036f PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 107.0138 41 41 108.0220 54 54 109.0275 7 7 117.0354 11 11 119.0513 37 37 120.0219 11 11 121.0288 7 7 122.0046 6 6 123.0080 21 21 124.0179 20 20 125.0243 16 16 131.0123 10 10 132.0593 7 7 133.0310 10 10 136.0179 163 163 137.0227 16 16 145.0322 8 8 149.0267 8 8 151.0047 455 455 152.0081 25 25 156.0579 11 11 158.0381 6 6 159.0442 12 12 160.0530 14 14 163.0065 16 16 164.0125 568 568 165.0165 45 45 173.0585 7 7 175.0048 19 19 175.0770 83 83 176.0786 11 11 177.0206 23 23 181.0641 6 6 183.0462 19 19 184.0525 15 15 186.0330 49 49 187.0410 21 21 188.0494 15 15 193.0154 10 10 196.0030 189 189 197.0066 20 20 197.0608 21 21 198.0694 60 60 199.0772 44 44 200.0496 14 14 201.0572 68 68 202.0650 18 18 203.0742 13 13 211.0435 7 7 215.0723 18 18 217.0886 31 31 218.0931 6 6 225.0577 52 52 226.0646 113 113 227.0364 55 55 227.0674 14 14 228.0439 77 77 229.0445 10 10 230.0597 6 6 238.0681 7 7 241.0513 33 33 241.0883 220 220 242.0596 33 33 242.0916 29 29 243.0679 367 367 244.0699 56 56 253.0535 9 9 254.0577 6 6 255.0698 9 9 257.0824 15 15 265.0504 9 9 266.0584 9 9 269.0473 44 44 270.0555 304 304 271.0581 52 52 283.0619 24 24 284.0681 13 13 285.0789 999 999 286.0812 146 146 287.0810 10 10 311.0609 10 10 910.8563 7 7 1097.0997 7 7 1434.0229 6 6 //

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