MassBank Record: BS001147



 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS2; CE:61 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001147
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS2; CE:61 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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61 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$CHROMATOGRAPHY: RETENTION_TIME 769.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 1149.563 MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0006-0000304509-c1e2dcc6f2aa02c71670 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.0216 4 4 101.0248 20 20 113.0245 16 16 119.0341 14 14 119.0376 3 3 131.0351 6 6 143.0343 14 14 161.0442 11 11 163.0598 6 6 181.2959 2 2 205.0724 7 7 247.0814 13 13 248.0884 2 2 272.8733 3 3 276.1642 4 4 276.2003 3 3 276.3092 2 2 276.4985 2 2 282.7889 3 3 307.1057 5 5 439.3185 5 5 471.3475 523 523 472.3494 142 142 473.3525 21 21 476.3886 3 3 485.3657 5 5 525.3618 19 19 615.3895 158 158 616.3927 43 43 617.3997 4 4 633.4014 465 465 634.4048 149 149 635.4055 38 38 675.4082 4 4 777.4393 130 130 778.4445 43 43 795.4529 565 565 796.4556 241 241 797.4558 67 67 798.4598 9 9 837.4555 12 12 941.4026 5 5 941.5097 999 999 941.7158 4 4 942.5125 504 504 943.5161 155 155 944.5087 28 28 983.5152 9 9 984.5110 9 9 1265.3430 3 3 1483.8208 3 3 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)