MassBank Record: BS001203



 3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic acid (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001203
RECORD_TITLE: 3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.11.13)
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$NAME: 3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C44H68O16 CH$EXACT_MASS: 852.4507 CH$SMILES: [C@H]1([C@@H](C(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(CC(O)=O)=O)O)O CH$IUPAC: InChI=1S/C44H68O16/c1-39(2)12-14-44(38(55)60-37-32(53)31(52)30(51)25(19-45)57-37)15-13-42(6)21(22(44)17-39)8-9-27-41(5)18-23(46)35(40(3,4)26(41)10-11-43(27,42)7)59-36-33(54)34(24(47)20-56-36)58-29(50)16-28(48)49/h8,22-27,30-37,45-47,51-54H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,41-,42+,43+,44-/m0/s1 CH$LINK: INCHIKEY SEQLVCABILROHV-BAEYDANMSA-N
AC$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: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$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 960.18 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0000000091-ea416321f100f73fadd3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 220.1463 20 20 221.1545 23 23 236.0914 1 1 236.1036 60 60 293.1734 23 23 851.4425 999 999 851.9457 19 19 852.4462 459 459 852.9430 5 5 853.4486 69 69 854.4530 52 52 873.4319 33 33 873.9366 18 18 895.4349 111 111 895.9294 8 8 896.4346 63 63 897.3998 7 7 897.4434 23 23 897.9824 2 2 909.4824 69 69 917.4106 103 103 918.4160 55 55 919.4233 1 1 966.4799 23 23 966.9840 23 23 967.4841 17 17 967.8777 1 1 967.9788 6 6 985.3981 47 47 986.4000 3 3 1083.5238 13 13 1099.5323 24 24 1100.5369 16 16 1127.5286 12 12 //

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