MassBank Record: BS003626



 Isosakuranin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003626
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:10 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 10 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 94.8439-1505.06 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$FOCUSED_ION: PRECURSOR_M/Z 493.1378 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+C2H2O]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000b-0040900000-cc9de675090dcd348a41 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 285.0783 729 729 286.0804 86 86 287.0818 6 6 309.0811 4 4 327.0885 23 23 328.0906 3 3 351.0866 2 2 369.0960 4 4 447.1325 999 999 447.2043 2 2 447.2307 3 3 448.1350 198 198 449.1378 19 19 450.1400 2 2 493.1378 330 330 494.1409 72 72 495.1418 6 6 1046.5460 2 2 1086.4331 2 2 1093.9374 2 2 1163.8011 2 2 1210.1272 2 2 1221.3738 2 2 1222.3671 2 2 1277.9116 2 2 1337.6833 2 2 1366.9801 2 2 1392.6862 2 2 1406.3069 2 2 1406.4690 2 2 1452.9695 2 2 1455.2947 2 2 1455.6423 2 2 1466.8368 2 2 1491.2102 2 2 //

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