MassBank Record: BS001104



 3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (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: BS001104
RECORD_TITLE: 3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (NMR); LC-ESI-QTOF; MS2; CE:61 eV; [M-H]-
DATE: 2017.12.01 (2014.06.03)
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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 11.3365 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8461-1505.06 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$FOCUSED_ION: PRECURSOR_M/Z 1133.65 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0000102309-f6a169f9ba0e8cf0619d PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 455.3535 258 258 456.3540 67 67 599.3942 79 79 617.4058 403 403 618.4097 166 166 761.4499 101 101 779.4590 418 418 780.4654 206 206 925.5164 999 999 926.5194 550 550 927.5215 184 184 //

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