MassBank Record: BS001179



 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(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: BS001179
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(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$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Zanhic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C69H110O38 CH$EXACT_MASS: 1546.668 CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CH$IUPAC: InChI=1S/C69H110O38/c1-23-49(101-55-45(87)36(78)27(74)20-94-55)50(102-56-46(88)37(79)28(75)21-95-56)48(90)58(97-23)103-51-38(80)29(76)22-96-59(51)107-63(93)69-13-12-64(2,3)14-25(69)24-8-9-33-65(4)15-26(73)54(68(7,62(91)92)34(65)10-11-66(33,5)67(24,6)16-35(69)77)106-61-53(44(86)41(83)32(19-72)100-61)105-60-52(43(85)40(82)31(18-71)99-60)104-57-47(89)42(84)39(81)30(17-70)98-57/h8,23,25-61,70-90H,9-22H2,1-7H3,(H,91,92)/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-,55-,56-,57-,58-,59-,60-,61-,65+,66+,67+,68-,69+/m0/s1 CH$LINK: INCHIKEY URKMZZGUNQJOJQ-IZMRLMBRSA-N CH$LINK: PUBCHEM CID:134772405
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 667.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0000091000-d8e1012fb178f2d91c8d PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 426.0597 12 12 426.4142 13 13 426.9009 13 13 427.1130 17 17 428.5401 15 15 429.2289 13 13 430.5192 12 12 430.7038 11 11 432.4198 11 11 433.7372 12 12 434.7740 11 11 435.2105 10 10 436.5354 11 11 436.7515 10 10 438.0169 10 10 440.2709 11 11 442.5602 10 10 447.5423 11 11 455.1884 10 10 477.2328 75 75 478.2381 18 18 566.2469 23 23 566.7486 16 16 617.2654 83 83 617.7657 50 50 618.2676 25 25 632.2687 27 27 632.7703 11 11 772.8307 15 15 795.3318 63 63 795.8326 51 51 796.3361 29 29 1235.5310 129 129 1236.5349 84 84 1237.5421 34 34 1390.5995 42 42 1391.0958 59 59 1391.6002 48 48 1392.1029 25 25 1392.5939 13 13 1515.6392 19 19 1516.6494 11 11 1545.6595 999 999 1545.9980 22 22 1546.1642 213 213 1546.3239 23 23 1546.6628 849 849 1547.1659 109 109 1547.6650 379 379 1548.1718 25 25 1548.6669 119 119 1549.6659 32 32 1557.1503 13 13 1580.1599 16 16 1580.6620 15 15 1613.6407 81 81 1614.6486 64 64 1615.6469 33 33 1645.5941 14 14 //

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