MassBank Record: BS001175



 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic 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: BS001175
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2015.02.04)
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$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR) CH$NAME: 3-Glc(1-2)Glc(1-2)Glc-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C69H110O38 CH$EXACT_MASS: 1546.668 CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CH$IUPAC: InChI=1S/C69H110O38/c1-24-47(101-54-44(86)36(78)28(75)20-94-54)48(102-60-52(89)68(93,22-73)23-96-60)46(88)56(97-24)103-49-37(79)29(76)21-95-57(49)107-62(92)69-13-12-63(2,3)14-26(69)25-8-9-33-64(4)15-27(74)53(67(7,61(90)91)34(64)10-11-65(33,5)66(25,6)16-35(69)77)106-59-51(43(85)40(82)32(19-72)100-59)105-58-50(42(84)39(81)31(18-71)99-58)104-55-45(87)41(83)38(80)30(17-70)98-55/h8,24,26-60,70-89,93H,9-23H2,1-7H3,(H,90,91)/t24-,26-,27-,28+,29-,30+,31+,32+,33?,34?,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,64+,65+,66+,67-,68+,69+/m0/s1 CH$LINK: INCHIKEY QSAJFYGMYZDTSH-SUYAQSJUSA-N CH$LINK: PUBCHEM CID:134762012
AC$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 0.021 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$CHROMATOGRAPHY: RETENTION_TIME 658.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0000090100-afa26fb2ba0ee3e8b530 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 431.0293 10 10 434.0880 11 11 436.0536 10 10 557.0053 11 11 698.2903 77 77 698.7917 55 55 699.2944 25 25 721.2909 16 16 721.7939 11 11 772.3279 105 105 772.8301 79 79 773.3309 42 42 773.8341 17 17 795.3309 79 79 795.8325 66 66 796.3334 34 34 796.8365 15 15 1397.5830 96 96 1398.5856 70 70 1399.5895 25 25 1471.6224 40 40 1472.1221 60 60 1472.6230 52 52 1473.1222 32 32 1473.6212 14 14 1515.6440 14 14 1545.6581 999 999 1545.9919 21 21 1546.1648 217 217 1546.3264 28 28 1546.6625 859 859 1547.1688 111 111 1547.6647 374 374 1548.1694 23 23 1548.6653 118 118 1549.6664 32 32 1556.6473 17 17 1557.1533 22 22 1557.6526 19 19 //

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