MassBank Record: BS003633



 Isosakuranin; 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: BS003633
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$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-0090000000-3fc275ce6b88238ee82b PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 164.0122 2 2 241.0875 5 5 243.0680 5 5 269.0834 6 6 270.0549 7 7 283.0556 1 1 284.0701 1 1 285.0788 999 999 285.1304 2 2 286.0813 121 121 286.1178 1 1 287.0824 7 7 297.0784 4 4 298.0850 3 3 299.0925 14 14 300.0947 2 2 307.0974 4 4 309.0778 32 32 310.0804 5 5 327.0883 43 43 328.0915 6 6 339.0881 5 5 351.0905 2 2 357.1002 1 1 369.1018 1 1 387.1092 2 2 447.1324 22 22 448.1337 4 4 1034.3949 1 1 1083.7706 1 1 1127.2612 1 1 1130.2823 1 1 1198.4783 1 1 1219.6914 1 1 1252.5991 1 1 1285.4241 1 1 1288.8413 1 1 1300.2699 1 1 1305.0929 1 1 1333.0120 1 1 1333.2444 1 1 1355.8634 1 1 1359.9001 1 1 1362.5044 1 1 1368.6704 1 1 1383.5300 1 1 1389.0029 1 1 1398.7607 1 1 1410.7139 1 1 1455.6744 1 1 1474.9667 1 1 1479.6134 1 1 //

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