MassBank Record: BS001148



 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001148
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.12.10)
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$NAME: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C54H88O23 CH$EXACT_MASS: 1104.5716 CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C)O)O)CO)O)O)CO CH$IUPAC: InChI=1S/C54H88O23/c1-23-32(59)36(63)40(67)44(70-23)75-43-39(66)35(62)28(21-57)73-47(43)76-42-38(65)34(61)27(20-56)72-46(42)74-31-11-12-50(4)29(51(31,5)22-58)10-13-53(7)30(50)9-8-24-25-18-49(2,3)14-16-54(25,17-15-52(24,53)6)48(69)77-45-41(68)37(64)33(60)26(19-55)71-45/h8,23,25-47,55-68H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29?,30?,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51-,52+,53+,54-/m0/s1 CH$LINK: INCHIKEY RJAYNHZZCRJAEA-BUZSGSMCSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 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 769.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udj-0910010000-022a2c91a3cb43e84ed5 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 328.1763 12 12 328.7156 10 10 329.4948 10 10 331.6997 11 11 331.7599 11 11 331.7776 10 10 331.8806 11 11 331.9247 10 10 332.3550 12 12 332.4045 10 10 470.2542 13 13 574.2834 213 213 574.7856 129 129 575.2838 56 56 575.7884 19 19 597.2821 50 50 597.7871 34 34 598.2877 14 14 623.7438 16 16 624.2386 10 10 690.2953 75 75 690.7969 55 55 691.2988 28 28 691.8000 13 13 713.2956 20 20 713.7971 13 13 867.4385 23 23 868.4465 12 12 941.5069 83 83 942.5107 43 43 943.5149 16 16 1007.4953 10 10 1007.9891 11 11 1103.5618 266 266 1104.0624 31 31 1104.5656 174 174 1105.5686 62 62 1106.5648 12 12 1126.5736 76 76 1127.0701 98 98 1127.5690 64 64 1128.0707 31 31 1128.5748 13 13 1139.5411 34 34 1140.5391 20 20 1141.5342 18 18 1149.5692 999 999 1150.0750 68 68 1150.5718 660 660 1151.0787 22 22 1151.5748 250 250 1152.5754 76 76 1153.5778 18 18 1160.5603 15 15 1161.0634 17 17 1161.5640 14 14 1183.5658 15 15 1184.0680 20 20 1184.5656 15 15 1185.0625 10 10 1193.5898 11 11 1217.5535 86 86 1218.5575 58 58 1221.4999 65 65 1222.5005 39 39 1223.4999 21 21 1242.5793 57 57 1243.0819 68 68 1243.5819 58 58 1244.0822 27 27 1244.5769 16 16 1285.5477 16 16 1381.5903 108 108 1382.5891 79 79 1383.5941 36 36 1384.5907 14 14 1403.5522 10 10 //

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