MassBank Record: BS003668



 Saponarin; 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: BS003668
RECORD_TITLE: Saponarin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.01.04)
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$NAME: Saponarin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O15 CH$EXACT_MASS: 594.1585 CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])OC4(C(C(C(C(O4)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])C5(C(C(C(C(O5)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])O[H])[H])[H])[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 CH$LINK: INCHIKEY HGUVPEBGCAVWID-KETMJRJWSA-N CH$LINK: CAS 20310-89-8 CH$LINK: COMPTOX DTXSID10174201
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.881-1505.22 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 240.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 593.1492 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-01ox-0049380000-14c4769d2603bb665abd PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 268.0362 7 7 269.0439 32 32 281.0452 15 15 282.0507 94 94 283.0586 48 48 284.0614 9 9 295.0564 5 5 297.0383 411 411 298.0420 49 49 299.0449 12 12 309.0375 7 7 310.0490 18 18 311.0543 969 969 312.0569 130 130 313.0592 8 8 314.0398 23 23 315.0421 4 4 323.0544 16 16 339.0493 6 6 341.0646 103 103 342.0660 15 15 343.0628 5 5 353.0647 16 16 354.0690 6 6 355.0431 5 5 383.0757 9 9 395.0761 5 5 413.0867 17 17 430.0888 39 39 431.0961 336 336 432.0984 59 59 433.1028 10 10 473.1074 102 102 474.1113 23 23 503.1157 10 10 593.1492 999 999 594.1520 231 231 595.1542 40 40 596.1552 6 6 //

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