MassBank Record: BS001193



 3-GlcA-28-Glc 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: BS001193
RECORD_TITLE: 3-GlcA-28-Glc oleanolic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2015.02.24)
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$NAME: 3-GlcA-28-Glc oleanolic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C42H66O14 CH$EXACT_MASS: 794.4453 CH$SMILES: C1[C@@H](C(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(=O)O CH$IUPAC: InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23?,24?,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1 CH$LINK: INCHIKEY YOSRLTNUOCHBEA-XFBOPQPKSA-N
AC$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 0.019 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2250 AC$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$CHROMATOGRAPHY: RETENTION_TIME 945 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0006-0100000910-b295feed0fa25b7e29c2 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 562.2712 13 13 712.4136 11 11 793.4412 999 999 793.9435 331 331 794.4438 482 482 794.9459 66 66 795.4459 115 115 796.4476 24 24 827.4352 27 27 827.9373 28 28 828.4377 16 16 843.4044 21 21 843.9050 21 21 844.4067 15 15 861.4265 56 56 862.4279 28 28 863.4134 11 11 893.3624 33 33 894.3680 20 20 895.3680 11 11 911.3735 23 23 912.3768 14 14 929.4124 12 12 933.3538 11 11 938.4897 11 11 938.9926 10 10 939.4957 10 10 1190.6631 68 68 1191.1649 94 94 1191.6665 69 69 1192.1680 39 39 1192.6698 15 15 1201.6526 10 10 1202.1573 14 14 1202.6577 11 11 1241.1249 13 13 1241.6273 10 10 1587.8868 21 21 1588.3834 21 21 1588.8895 27 27 1589.3844 15 15 1589.8898 13 13 //

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