MassBank Record: BS001149



 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001149
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
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: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 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$SPLASH: splash10-0udj-0910020000-68d1b6522b1ee475a1fd PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 174.9570 7 7 470.2520 12 12 556.0020 124 124 557.0028 18 18 574.2829 243 243 574.7839 147 147 575.2854 59 59 575.7866 20 20 597.2851 55 55 597.7861 35 35 598.2874 16 16 623.7414 11 11 690.2931 60 60 690.7946 44 44 691.2974 18 18 713.2969 18 18 713.7982 14 14 867.4368 24 24 941.5099 71 71 942.5145 38 38 943.5175 9 9 987.4742 12 12 1007.9954 12 12 1103.5625 243 243 1104.0667 28 28 1104.5654 154 154 1105.5693 54 54 1106.5719 15 15 1126.5686 87 87 1127.0698 106 106 1127.5696 72 72 1128.0737 37 37 1128.5709 12 12 1139.5382 32 32 1140.5421 19 19 1141.5287 17 17 1149.5687 999 999 1150.0719 78 78 1150.5715 652 652 1151.0742 26 26 1151.5730 246 246 1152.5750 68 68 1153.5626 12 12 1160.5599 15 15 1161.0591 17 17 1183.5604 20 20 1184.0677 21 21 1184.5667 11 11 1217.5552 81 81 1218.5566 49 49 1219.5546 23 23 1221.4967 64 64 1222.4968 46 46 1223.5007 23 23 1242.5758 56 56 1243.0792 71 71 1243.5798 51 51 1244.0831 29 29 1285.5411 12 12 1381.5872 86 86 1382.5911 67 67 1383.5959 27 27 //

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