MassBank Record: BS003669



 Saponarin; 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: BS003669
RECORD_TITLE: Saponarin; LC-ESI-QTOF; MS2; CE:50 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 50 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 94.881-1505.22 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$FOCUSED_ION: PRECURSOR_M/Z 593.1495 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03dj-0079100000-6fff8233efff36293193 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 149.0272 5 5 268.0360 16 16 269.0453 51 51 270.0437 6 6 281.0443 42 42 282.0521 208 208 283.0590 150 150 284.0628 25 25 285.0665 4 4 293.0432 13 13 295.0237 7 7 295.0611 8 8 296.0291 6 6 297.0390 653 653 298.0426 83 83 299.0445 13 13 307.0545 4 4 309.0384 11 11 310.0458 28 28 311.0544 999 999 312.0579 137 137 313.0595 18 18 314.0433 16 16 315.0456 5 5 323.0533 30 30 324.0593 9 9 325.0383 4 4 325.0681 4 4 327.0480 5 5 335.0540 5 5 339.0472 11 11 341.0642 102 102 342.0680 21 21 353.0644 20 20 354.0697 8 8 355.0450 5 5 365.0603 4 4 369.0595 7 7 383.0752 7 7 413.0862 11 11 430.0901 14 14 431.0958 82 82 432.0980 15 15 433.1080 7 7 473.1080 43 43 474.1107 7 7 503.1118 5 5 593.1495 69 69 594.1541 18 18 595.1600 6 6 //

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