MassBank Record: BS001201



 3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001201
RECORD_TITLE: 3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.11.20)
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$NAME: 3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C44H66O17 CH$EXACT_MASS: 866.4300 CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C([H])=O)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O)O CH$IUPAC: InChI=1S/C44H66O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,20,22-27,30-37,45,47-48,52-55H,8-19H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/m0/s1 CH$LINK: INCHIKEY SNGYMHPNQVEJCO-HUSOEYKKSA-N
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000 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 855 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0000000092-6d91fbd2a7fa7d8dda31 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 128.0088 10 10 675.4138 16 16 725.3915 8 8 807.4137 11 11 837.4656 137 137 838.4682 65 65 838.4937 5 5 839.4742 21 21 865.3424 5 5 865.4247 999 999 865.5961 5 5 865.6904 5 5 865.9277 14 14 866.4283 464 464 866.5856 4 4 867.4313 129 129 868.4338 31 31 881.4535 76 76 882.4572 29 29 883.4614 11 11 887.4204 36 36 887.9261 17 17 888.4238 20 20 909.4159 122 122 909.9231 30 30 910.4193 56 56 910.9120 7 7 931.3985 99 99 932.4014 43 43 933.4023 12 12 949.4443 20 20 950.4475 9 9 953.4398 31 31 954.4476 11 11 993.3730 13 13 999.3804 25 25 1003.5152 19 19 1009.3422 14 14 1010.3406 11 11 //

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