MassBank Record: BS001102



 3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (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: BS001102
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.11.14)
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$NAME: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C54H88O22 CH$EXACT_MASS: 1088.5767 CH$SMILES: C1[C@@H](C(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C)O)O)CO)O)O)CO CH$IUPAC: InChI=1S/C54H88O22/c1-23-32(58)36(62)40(66)44(69-23)74-43-39(65)35(61)28(22-57)72-47(43)75-42-38(64)34(60)27(21-56)71-46(42)73-31-12-13-51(6)29(50(31,4)5)11-14-53(8)30(51)10-9-24-25-19-49(2,3)15-17-54(25,18-16-52(24,53)7)48(68)76-45-41(67)37(63)33(59)26(20-55)70-45/h9,23,25-47,55-67H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29?,30?,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1 CH$LINK: INCHIKEY NQRGKZPCORAPOM-LRUKXMSVSA-N
AC$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 0.016 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$CHROMATOGRAPHY: RETENTION_TIME 861.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-2900020002-aa46338024445045feef PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 112.9835 7 7 116.9278 15 15 128.0096 22 22 174.9561 13 13 462.2552 7 7 556.0020 76 76 566.2837 214 214 566.7852 127 127 567.2864 53 53 589.2879 58 58 589.7869 36 36 765.4396 10 10 865.4220 70 70 866.4189 34 34 867.4205 9 9 925.5112 87 87 926.5169 53 53 927.5071 20 20 928.4918 10 10 955.4868 205 205 955.9876 11 11 956.4894 112 112 957.4942 42 42 971.4816 13 13 973.4965 101 101 974.5004 50 50 998.4884 9 9 998.9915 20 20 1021.5281 26 26 1022.0301 29 29 1030.5277 9 9 1031.0286 19 19 1044.5293 44 44 1045.0304 48 48 1045.5420 18 18 1087.5638 231 231 1088.5664 140 140 1089.5710 52 52 1110.5728 45 45 1111.0750 55 55 1111.5731 38 38 1112.0773 9 9 1123.5435 42 42 1124.5411 15 15 1125.5370 25 25 1133.5715 999 999 1134.0723 50 50 1134.5730 624 624 1135.0688 9 9 1135.5759 252 252 1136.5762 69 69 1137.5793 12 12 //

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)