MassBank Record: BS003638



 Isosakuranin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003638
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:40 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 40 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 94.8438-1505.06 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-0190000000-0ed7842e73fc2307685a PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 107.0149 5 5 108.0216 3 3 119.0512 2 2 123.0094 2 2 124.0179 2 2 125.0257 2 2 133.0294 2 2 135.0098 2 2 136.0174 13 13 137.0247 3 3 150.0362 1 1 151.0047 63 63 152.0065 4 4 159.0464 2 2 160.0540 2 2 163.0075 3 3 164.0128 87 87 165.0179 8 8 175.0049 5 5 175.0774 10 10 176.0787 1 1 177.0204 5 5 183.0449 2 2 186.0340 3 3 187.0378 2 2 188.0469 2 2 193.0168 3 3 196.0028 25 25 197.0061 3 3 197.0590 2 2 198.0696 7 7 199.0766 5 5 200.0509 2 2 201.0569 8 8 202.0625 2 2 203.0717 5 5 215.0740 2 2 217.0876 9 9 218.0927 2 2 225.0565 8 8 226.0646 21 21 227.0351 5 5 227.0652 3 3 228.0439 8 8 229.0491 2 2 237.0560 1 1 239.0720 2 2 241.0499 5 5 241.0883 94 94 242.0573 3 3 242.0916 14 14 243.0678 94 94 244.0716 11 11 253.0524 2 2 255.0678 4 4 256.0749 3 3 257.0828 6 6 265.0490 2 2 266.0595 3 3 267.0672 1 1 269.0456 7 7 269.0829 6 6 270.0551 128 128 271.0578 20 20 271.1008 2 2 281.0821 3 3 283.0624 11 11 284.0717 8 8 285.0795 999 999 286.0823 159 159 287.0839 11 11 293.0496 2 2 294.0557 2 2 299.0931 14 14 300.0971 2 2 309.0788 10 10 310.0827 2 2 311.0572 3 3 311.0901 1 1 312.0623 2 2 327.0904 11 11 328.0948 4 4 339.0912 2 2 987.6092 1 1 1142.5081 1 1 1178.5652 1 1 1252.3423 2 2 1274.6907 1 1 1281.6639 1 1 1290.0099 1 1 1296.1285 1 1 1339.3046 1 1 1349.2798 2 2 1380.4255 2 2 1386.6992 1 1 1389.6102 1 1 1445.2758 2 2 1446.5203 2 2 1447.1018 1 1 //

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