MassBank Record: BS001155



 3-Glu(1-3)Glu-28-Xyl(1-4)[Api(1-3)]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: BS001155
RECORD_TITLE: 3-Glu(1-3)Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.12.12)
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$NAME: 3-Glu(1-3)Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C63H100O33 CH$EXACT_MASS: 1384.6147 CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O[C@@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O)O)O)CO)O)CO)O CH$IUPAC: InChI=1S/C63H100O33/c1-23-43(91-49-39(76)34(71)27(68)19-85-49)45(93-54-47(80)62(84,21-66)22-87-54)42(79)51(88-23)94-46-35(72)28(69)20-86-53(46)96-56(83)63-13-12-57(2,3)14-25(63)24-8-9-31-58(4)15-26(67)48(61(7,55(81)82)32(58)10-11-59(31,5)60(24,6)16-33(63)70)95-52-41(78)44(37(74)30(18-65)90-52)92-50-40(77)38(75)36(73)29(17-64)89-50/h8,23,25-54,64-80,84H,9-22H2,1-7H3,(H,81,82)/t23-,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-,51-,52-,53-,54-,58+,59+,60+,61-,62+,63+/m0/s1 CH$LINK: INCHIKEY VCIIUHJUYQIBSQ-LOCYOFRUSA-N
AC$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 688.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0009010000-d886c02c55c52c9f4eb7 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 283.0607 66 66 549.1984 73 73 556.0020 64 64 556.2537 44 44 556.7549 22 22 557.0049 26 26 557.2552 33 33 590.2464 37 37 590.7461 21 21 991.5136 93 93 992.5142 65 65 1113.5125 82 82 1114.5170 32 32 1248.5237 11 11 1249.0715 20 20 1383.6067 999 999 1384.1052 59 59 1384.6107 706 706 1385.0980 19 19 1385.6205 290 290 1386.6105 106 106 1451.6003 108 108 1452.6007 83 83 //

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