MassBank Record: BS001206



 3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001206
RECORD_TITLE: 3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.02.20)
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$NAME: 3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C58H92O29 CH$EXACT_MASS: 1252.5724 CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO)O)CO)O CH$IUPAC: InChI=1S/C58H92O29/c1-21-42(83-46-38(71)32(65)25(62)19-78-46)37(70)40(73)47(80-21)85-44-33(66)26(63)20-79-50(44)87-52(77)58-13-12-53(2,3)14-23(58)22-8-9-29-54(4)15-24(61)45(57(7,51(75)76)30(54)10-11-55(29,5)56(22,6)16-31(58)64)86-49-41(74)43(35(68)28(18-60)82-49)84-48-39(72)36(69)34(67)27(17-59)81-48/h8,21,23-50,59-74H,9-20H2,1-7H3,(H,75,76)/t21-,23-,24-,25+,26-,27+,28+,29?,30?,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50-,54+,55+,56+,57-,58+/m0/s1 CH$LINK: INCHIKEY GXDXOYYVPOQAPN-NVEWTADNSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8723-2005.38 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 699 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0090000000-7f03a961dea8b61c9080 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 1251.5699 999 999 1252.0720 271 271 1252.5728 698 698 1253.0757 102 102 1253.5752 207 207 1254.5856 34 34 1319.5468 26 26 1669.4259 39 39 1669.7634 65 65 1670.0945 60 60 1670.4338 41 41 1878.3545 42 42 1878.8639 50 50 1879.3683 36 36 //

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